# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdacd8a7-3eef-4a77-b7a4-0284b8692603/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na2BHO3 / Pnma (62) / materials id 556125](https://mdr.nims.go.jp/datasets/ce02eff9-8c09-4788-98d9-9c45ee47a727) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.544363349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.488477390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.867483730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.569770570000000, 0.250000000000000, 0.104021590000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.430229430000000, 0.750000000000000, 0.895978410000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.829088260000000, 0.750000000000000, 0.947147120000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.930229430000000, 0.750000000000000, 0.604021590000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.329088260000000, 0.750000000000000, 0.552852880000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.670911740000000, 0.250000000000000, 0.447147120000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.170911740000000, 0.250000000000000, 0.052852880000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.069770570000000, 0.250000000000000, 0.395978410000000 ] mass: 22.989769 - symbol: B # 9 coordinates: [ 0.634556040000000, 0.250000000000000, 0.742268600000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.134556040000000, 0.250000000000000, 0.757731400000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.365443960000000, 0.750000000000000, 0.257731400000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.865443960000000, 0.750000000000000, 0.242268600000000 ] mass: 10.811000 - symbol: H # 13 coordinates: [ 0.394408700000000, 0.250000000000000, 0.734221960000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.894408700000000, 0.250000000000000, 0.765778040000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.105591300000000, 0.750000000000000, 0.234221960000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.605591300000000, 0.750000000000000, 0.265778040000000 ] mass: 1.007940 - symbol: O # 17 coordinates: [ 0.507350310000000, 0.750000000000000, 0.334837870000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.628559850000000, 0.250000000000000, 0.880429360000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.492649690000000, 0.250000000000000, 0.665162130000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.371440150000000, 0.750000000000000, 0.119570640000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.771129520000000, 0.250000000000000, 0.669322920000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.992649690000000, 0.250000000000000, 0.834837870000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.228870480000000, 0.750000000000000, 0.330677080000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.128559850000000, 0.250000000000000, 0.619570640000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.728870480000000, 0.750000000000000, 0.169322920000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.871440150000000, 0.750000000000000, 0.380429360000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.007350310000000, 0.750000000000000, 0.165162130000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.271129520000000, 0.250000000000000, 0.830677080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.117036221311913, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.286658013856297, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101342959092976 ] # c*unit_cell: lattice: - [ 8.544363349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.488477390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.867483730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.569770570000000, 0.250000000000000, 0.104021590000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.430229430000000, 0.750000000000000, 0.895978410000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.829088260000000, 0.750000000000000, 0.947147120000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.930229430000000, 0.750000000000000, 0.604021590000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.329088260000000, 0.750000000000000, 0.552852880000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.670911740000000, 0.250000000000000, 0.447147120000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.170911740000000, 0.250000000000000, 0.052852880000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.069770570000000, 0.250000000000000, 0.395978410000000 ] mass: 22.989769 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.634556040000000, 0.250000000000000, 0.742268600000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.134556040000000, 0.250000000000000, 0.757731400000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.365443960000000, 0.750000000000000, 0.257731400000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.865443960000000, 0.750000000000000, 0.242268600000000 ] mass: 10.811000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.394408700000000, 0.250000000000000, 0.734221960000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.894408700000000, 0.250000000000000, 0.765778040000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.105591300000000, 0.750000000000000, 0.234221960000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.605591300000000, 0.750000000000000, 0.265778040000000 ] mass: 1.007940 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.507350310000000, 0.750000000000000, 0.334837870000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.628559850000000, 0.250000000000000, 0.880429360000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.492649690000000, 0.250000000000000, 0.665162130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.371440150000000, 0.750000000000000, 0.119570640000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.771129520000000, 0.250000000000000, 0.669322920000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.992649690000000, 0.250000000000000, 0.834837870000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.228870480000000, 0.750000000000000, 0.330677080000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.128559850000000, 0.250000000000000, 0.619570640000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.728870480000000, 0.750000000000000, 0.169322920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.871440150000000, 0.750000000000000, 0.380429360000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.007350310000000, 0.750000000000000, 0.165162130000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.271129520000000, 0.250000000000000, 0.830677080000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 8.544363349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.465432170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.867483730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.569770570000000, 0.083333333333333, 0.104021590000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.569770570000000, 0.416666666666667, 0.104021590000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.569770570000000, 0.750000000000000, 0.104021590000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.430229430000000, 0.250000000000000, 0.895978410000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.430229430000000, 0.583333333333333, 0.895978410000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.430229430000000, 0.916666666666667, 0.895978410000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 7 coordinates: [ 0.829088260000000, 0.250000000000000, 0.947147120000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.829088260000000, 0.583333333333333, 0.947147120000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.829088260000000, 0.916666666666667, 0.947147120000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.930229430000000, 0.250000000000000, 0.604021590000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.930229430000000, 0.583333333333333, 0.604021590000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.930229430000000, 0.916666666666667, 0.604021590000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.329088260000000, 0.250000000000000, 0.552852880000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.329088260000000, 0.583333333333333, 0.552852880000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.329088260000000, 0.916666666666667, 0.552852880000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.670911740000000, 0.083333333333333, 0.447147120000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.670911740000000, 0.416666666666667, 0.447147120000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 18 coordinates: [ 0.670911740000000, 0.750000000000000, 0.447147120000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 19 coordinates: [ 0.170911740000000, 0.083333333333333, 0.052852880000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.170911740000000, 0.416666666666667, 0.052852880000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.170911740000000, 0.750000000000000, 0.052852880000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.069770570000000, 0.083333333333333, 0.395978410000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.069770570000000, 0.416666666666667, 0.395978410000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 24 coordinates: [ 0.069770570000000, 0.750000000000000, 0.395978410000000 ] mass: 22.989769 reduced_to: 22 - symbol: B # 25 coordinates: [ 0.634556040000000, 0.083333333333333, 0.742268600000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.634556040000000, 0.416666666666667, 0.742268600000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.634556040000000, 0.750000000000000, 0.742268600000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.134556040000000, 0.083333333333333, 0.757731400000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.134556040000000, 0.416666666666667, 0.757731400000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 30 coordinates: [ 0.134556040000000, 0.750000000000000, 0.757731400000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 31 coordinates: [ 0.365443960000000, 0.250000000000000, 0.257731400000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.365443960000000, 0.583333333333333, 0.257731400000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.365443960000000, 0.916666666666667, 0.257731400000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 34 coordinates: [ 0.865443960000000, 0.250000000000000, 0.242268600000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 35 coordinates: [ 0.865443960000000, 0.583333333333333, 0.242268600000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 36 coordinates: [ 0.865443960000000, 0.916666666666667, 0.242268600000000 ] mass: 10.811000 reduced_to: 34 - symbol: H # 37 coordinates: [ 0.394408700000000, 0.083333333333333, 0.734221960000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.394408700000000, 0.416666666666667, 0.734221960000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.394408700000000, 0.750000000000000, 0.734221960000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.894408700000000, 0.083333333333333, 0.765778040000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 41 coordinates: [ 0.894408700000000, 0.416666666666667, 0.765778040000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 42 coordinates: [ 0.894408700000000, 0.750000000000000, 0.765778040000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 43 coordinates: [ 0.105591300000000, 0.250000000000000, 0.234221960000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.105591300000000, 0.583333333333333, 0.234221960000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.105591300000000, 0.916666666666667, 0.234221960000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 46 coordinates: [ 0.605591300000000, 0.250000000000000, 0.265778040000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 47 coordinates: [ 0.605591300000000, 0.583333333333333, 0.265778040000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 48 coordinates: [ 0.605591300000000, 0.916666666666667, 0.265778040000000 ] mass: 1.007940 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.507350310000000, 0.250000000000000, 0.334837870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.507350310000000, 0.583333333333333, 0.334837870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.507350310000000, 0.916666666666667, 0.334837870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.628559850000000, 0.083333333333333, 0.880429360000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.628559850000000, 0.416666666666667, 0.880429360000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.628559850000000, 0.750000000000000, 0.880429360000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.492649690000000, 0.083333333333333, 0.665162130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.492649690000000, 0.416666666666667, 0.665162130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.492649690000000, 0.750000000000000, 0.665162130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.371440150000000, 0.250000000000000, 0.119570640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.371440150000000, 0.583333333333333, 0.119570640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.371440150000000, 0.916666666666667, 0.119570640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.771129520000000, 0.083333333333333, 0.669322920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.771129520000000, 0.416666666666667, 0.669322920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.771129520000000, 0.750000000000000, 0.669322920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.992649690000000, 0.083333333333333, 0.834837870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.992649690000000, 0.416666666666667, 0.834837870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.992649690000000, 0.750000000000000, 0.834837870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.228870480000000, 0.250000000000000, 0.330677080000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.228870480000000, 0.583333333333333, 0.330677080000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.228870480000000, 0.916666666666667, 0.330677080000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.128559850000000, 0.083333333333333, 0.619570640000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.128559850000000, 0.416666666666667, 0.619570640000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.128559850000000, 0.750000000000000, 0.619570640000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.728870480000000, 0.250000000000000, 0.169322920000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.728870480000000, 0.583333333333333, 0.169322920000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.728870480000000, 0.916666666666667, 0.169322920000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.871440150000000, 0.250000000000000, 0.380429360000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.871440150000000, 0.583333333333333, 0.380429360000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.871440150000000, 0.916666666666667, 0.380429360000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.007350310000000, 0.250000000000000, 0.165162130000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.007350310000000, 0.583333333333333, 0.165162130000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.007350310000000, 0.916666666666667, 0.165162130000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.271129520000000, 0.083333333333333, 0.830677080000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.271129520000000, 0.416666666666667, 0.830677080000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.271129520000000, 0.750000000000000, 0.830677080000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 0.993121690000000, 0.000000000000000, -0.010836480000000 ] - [ 0.000000000000000, 1.063414820000000, 0.000000000000000 ] - [ -0.011372240000000, 0.000000000000000, 1.053925700000000 ]- # 2 (Na) - [ 0.993121690000000, 0.000000000000000, -0.010836480000000 ] - [ 0.000000000000000, 1.063414820000000, 0.000000000000000 ] - [ -0.011372240000000, 0.000000000000000, 1.053925700000000 ]- # 3 (Na) - [ 1.041096890000000, 0.000000000000000, 0.005406860000000 ] - [ 0.000000000000000, 1.044864980000000, 0.000000000000000 ] - [ 0.021659020000000, 0.000000000000000, 1.193521500000000 ]- # 4 (Na) - [ 0.993121690000000, 0.000000000000000, 0.010836480000000 ] - [ 0.000000000000000, 1.063414820000000, 0.000000000000000 ] - [ 0.011372240000000, 0.000000000000000, 1.053925700000000 ]- # 5 (Na) - [ 1.041096890000000, 0.000000000000000, -0.005406860000000 ] - [ 0.000000000000000, 1.044864980000000, 0.000000000000000 ] - [ -0.021659020000000, 0.000000000000000, 1.193521500000000 ]- # 6 (Na) - [ 1.041096890000000, 0.000000000000000, -0.005406860000000 ] - [ 0.000000000000000, 1.044864980000000, 0.000000000000000 ] - [ -0.021659020000000, 0.000000000000000, 1.193521500000000 ]- # 7 (Na) - [ 1.041096890000000, 0.000000000000000, 0.005406860000000 ] - [ 0.000000000000000, 1.044864980000000, 0.000000000000000 ] - [ 0.021659020000000, 0.000000000000000, 1.193521500000000 ]- # 8 (Na) - [ 0.993121690000000, 0.000000000000000, 0.010836480000000 ] - [ 0.000000000000000, 1.063414820000000, 0.000000000000000 ] - [ 0.011372240000000, 0.000000000000000, 1.053925700000000 ]- # 9 (B) - [ 2.673940490000000, 0.000000000000000, -0.100617470000000 ] - [ 0.000000000000000, 0.467293480000000, 0.000000000000000 ] - [ -0.110023940000000, 0.000000000000000, 2.108526730000000 ]- # 10 (B) - [ 2.673940490000000, 0.000000000000000, 0.100617470000000 ] - [ 0.000000000000000, 0.467293480000000, 0.000000000000000 ] - [ 0.110023940000000, 0.000000000000000, 2.108526730000000 ]- # 11 (B) - [ 2.673940490000000, 0.000000000000000, -0.100617470000000 ] - [ 0.000000000000000, 0.467293480000000, 0.000000000000000 ] - [ -0.110023940000000, 0.000000000000000, 2.108526730000000 ]- # 12 (B) - [ 2.673940490000000, 0.000000000000000, 0.100617470000000 ] - [ 0.000000000000000, 0.467293480000000, 0.000000000000000 ] - [ 0.110023940000000, 0.000000000000000, 2.108526730000000 ]- # 13 (H) - [ 1.601755790000000, 0.000000000000000, -0.986865320000000 ] - [ 0.000000000000000, 0.228665060000000, 0.000000000000000 ] - [ -0.536731240000000, 0.000000000000000, 0.595926890000000 ]- # 14 (H) - [ 1.601755790000000, 0.000000000000000, 0.986865320000000 ] - [ 0.000000000000000, 0.228665060000000, 0.000000000000000 ] - [ 0.536731240000000, 0.000000000000000, 0.595926890000000 ]- # 15 (H) - [ 1.601755790000000, 0.000000000000000, 0.986865320000000 ] - [ 0.000000000000000, 0.228665060000000, 0.000000000000000 ] - [ 0.536731240000000, 0.000000000000000, 0.595926890000000 ]- # 16 (H) - [ 1.601755790000000, 0.000000000000000, -0.986865320000000 ] - [ 0.000000000000000, 0.228665060000000, 0.000000000000000 ] - [ -0.536731240000000, 0.000000000000000, 0.595926890000000 ]- # 17 (O) - [ -2.517976300000000, 0.000000000000000, 0.092512800000000 ] - [ 0.000000000000000, -0.800160390000000, 0.000000000000000 ] - [ -0.083242400000000, 0.000000000000000, -1.359909930000000 ]- # 18 (O) - [ -1.338604590000000, 0.000000000000000, 0.067201770000000 ] - [ 0.000000000000000, -1.077553280000000, 0.000000000000000 ] - [ 0.066419970000000, 0.000000000000000, -2.086730990000000 ]- # 19 (O) - [ -2.517976300000000, 0.000000000000000, 0.092512800000000 ] - [ 0.000000000000000, -0.800160390000000, 0.000000000000000 ] - [ -0.083242400000000, 0.000000000000000, -1.359909930000000 ]- # 20 (O) - [ -1.338604590000000, 0.000000000000000, 0.067201770000000 ] - [ 0.000000000000000, -1.077553280000000, 0.000000000000000 ] - [ 0.066419970000000, 0.000000000000000, -2.086730990000000 ]- # 21 (O) - [ -2.453333960000000, 0.000000000000000, 0.011437310000000 ] - [ 0.000000000000000, -0.926524660000000, 0.000000000000000 ] - [ 0.226757780000000, 0.000000000000000, -1.505259910000000 ]- # 22 (O) - [ -2.517976300000000, 0.000000000000000, -0.092512800000000 ] - [ 0.000000000000000, -0.800160390000000, 0.000000000000000 ] - [ 0.083242400000000, 0.000000000000000, -1.359909930000000 ]- # 23 (O) - [ -2.453333960000000, 0.000000000000000, 0.011437310000000 ] - [ 0.000000000000000, -0.926524660000000, 0.000000000000000 ] - [ 0.226757780000000, 0.000000000000000, -1.505259910000000 ]- # 24 (O) - [ -1.338604590000000, 0.000000000000000, -0.067201770000000 ] - [ 0.000000000000000, -1.077553280000000, 0.000000000000000 ] - [ -0.066419970000000, 0.000000000000000, -2.086730990000000 ]- # 25 (O) - [ -2.453333960000000, 0.000000000000000, -0.011437310000000 ] - [ 0.000000000000000, -0.926524660000000, 0.000000000000000 ] - [ -0.226757780000000, 0.000000000000000, -1.505259910000000 ]- # 26 (O) - [ -1.338604590000000, 0.000000000000000, -0.067201770000000 ] - [ 0.000000000000000, -1.077553280000000, 0.000000000000000 ] - [ -0.066419970000000, 0.000000000000000, -2.086730990000000 ]- # 27 (O) - [ -2.517976300000000, 0.000000000000000, -0.092512800000000 ] - [ 0.000000000000000, -0.800160390000000, 0.000000000000000 ] - [ 0.083242400000000, 0.000000000000000, -1.359909930000000 ]- # 28 (O) - [ -2.453333960000000, 0.000000000000000, -0.011437310000000 ] - [ 0.000000000000000, -0.926524660000000, 0.000000000000000 ] - [ -0.226757780000000, 0.000000000000000, -1.505259910000000 ]dielectric_constant: - [ 2.626167220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.194568200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.456528410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0352160400000000, 0.0000000000000000, -0.0019292700000000 ] - [ -0.0015004300000000, 0.0000099000000000, -0.0000557800000000 ] - [ -0.0015004300000000, -0.0000099000000000, -0.0000557800000000 ] - [ -0.0007950600000000, -0.0026351200000000, 0.0034694100000000 ] - [ -0.0004036100000000, 0.0000000000000000, 0.0002463000000000 ] - [ -0.0007950600000000, 0.0026351200000000, 0.0034694100000000 ] - [ 0.0022234400000000, 0.0028536300000000, -0.0027038200000000 ] - [ -0.0000453800000000, 0.0000000000000000, -0.0001798200000000 ] - [ 0.0022234400000000, -0.0028536300000000, -0.0027038200000000 ] - [ 0.0001471300000000, 0.0000795000000000, 0.0001296600000000 ] - [ -0.0000244500000000, 0.0000000000000000, 0.0000098500000000 ] - [ 0.0001471300000000, -0.0000795000000000, 0.0001296600000000 ] - [ -0.0001595300000000, -0.0000441800000000, -0.0002332800000000 ] - [ -0.0001441700000000, 0.0000000000000000, -0.0000538400000000 ] - [ -0.0001595300000000, 0.0000441800000000, -0.0002332800000000 ] - [ -0.0009048100000000, 0.0000000000000000, 0.0011632100000000 ] - [ -0.0004269500000000, 0.0001443500000000, 0.0001755300000000 ] - [ -0.0004269500000000, -0.0001443500000000, 0.0001755300000000 ] - [ 0.0052491800000000, 0.0000000000000000, 0.0005420900000000 ] - [ 0.0010660500000000, -0.0004003400000000, 0.0001426800000000 ] - [ 0.0010660500000000, 0.0004003400000000, 0.0001426800000000 ] - [ 0.0012391000000000, 0.0000000000000000, 0.0000849800000000 ] - [ 0.0007576100000000, 0.0000526500000000, 0.0000721300000000 ] - [ 0.0007576100000000, -0.0000526500000000, 0.0000721300000000 ] - [ -0.0000833700000000, 0.0000000000000000, -0.0020937500000000 ] - [ -0.0004208400000000, 0.0000294700000000, -0.0002495700000000 ] - [ -0.0004208400000000, -0.0000294700000000, -0.0002495700000000 ] - [ 0.0027092700000000, 0.0000000000000000, 0.0003035300000000 ] - [ 0.0008061300000000, -0.0000160200000000, 0.0000437000000000 ] - [ 0.0008061300000000, 0.0000160200000000, 0.0000437000000000 ] - [ 0.0021235900000000, -0.0038258300000000, -0.0086193900000000 ] - [ -0.0001378900000000, 0.0000000000000000, -0.0008378600000000 ] - [ 0.0021235900000000, 0.0038258300000000, -0.0086193900000000 ] - [ 0.0058162600000000, 0.0018804000000000, 0.0028884900000000 ] - [ 0.0005303800000000, 0.0000000000000000, 0.0000379200000000 ] - [ 0.0058162600000000, -0.0018804000000000, 0.0028884900000000 ] - [ -0.0011863600000000, 0.0000000000000000, 0.0010787100000000 ] - [ -0.0002593900000000, -0.0000373200000000, 0.0003720800000000 ] - [ -0.0002593900000000, 0.0000373200000000, 0.0003720800000000 ] - [ 0.0003921300000000, 0.0000000000000000, -0.0002041800000000 ] - [ 0.0001425500000000, 0.0000571500000000, -0.0001323700000000 ] - [ 0.0001425500000000, -0.0000571500000000, -0.0001323700000000 ] - [ 0.0021465000000000, -0.0001357100000000, 0.0012829400000000 ] - [ 0.0004950100000000, 0.0000000000000000, 0.0004173500000000 ] - [ 0.0021465000000000, 0.0001357100000000, 0.0012829400000000 ] - [ -0.0056058200000000, 0.0007754700000000, 0.0032659400000000 ] - [ -0.0006584800000000, 0.0000000000000000, 0.0002071000000000 ] - [ -0.0056058200000000, -0.0007754700000000, 0.0032659400000000 ] - [ 0.0050905300000000, 0.0008290300000000, 0.0009658300000000 ] - [ 0.0010992400000000, 0.0000000000000000, 0.0000733800000000 ] - [ 0.0050905300000000, -0.0008290300000000, 0.0009658300000000 ] - [ 0.0035856400000000, 0.0000000000000000, -0.0025466900000000 ] - [ 0.0005703600000000, -0.0002747600000000, 0.0001061000000000 ] - [ 0.0005703600000000, 0.0002747600000000, 0.0001061000000000 ] - [ 0.0012802200000000, 0.0000000000000000, 0.0009063500000000 ] - [ -0.0000151200000000, 0.0000582600000000, 0.0001001500000000 ] - [ -0.0000151200000000, -0.0000582600000000, 0.0001001500000000 ] - [ 0.0035497100000000, 0.0003802800000000, 0.0023408200000000 ] - [ 0.0001839600000000, 0.0000000000000000, 0.0004450600000000 ] - [ 0.0035497100000000, -0.0003802800000000, 0.0023408200000000 ] - [ -0.0004919100000000, 0.0000000000000000, 0.0003875800000000 ] - [ -0.0001132900000000, -0.0001405100000000, 0.0000278000000000 ] - [ -0.0001132900000000, 0.0001405100000000, 0.0000278000000000 ] - [ -0.0023283200000000, 0.0000000000000000, 0.0006996400000000 ] - [ -0.0010387000000000, -0.0001469600000000, 0.0002312700000000 ] - [ -0.0010387000000000, 0.0001469600000000, 0.0002312700000000 ] - [ -0.0022340700000000, 0.0003169100000000, 0.0013826300000000 ] - [ -0.0001504800000000, 0.0000000000000000, -0.0000567100000000 ] - [ -0.0022340700000000, -0.0003169100000000, 0.0013826300000000 ] - [ -0.0009565800000000, 0.0000000000000000, -0.0002384900000000 ] - [ -0.0003811900000000, 0.0000121400000000, 0.0000987100000000 ] - [ -0.0003811900000000, -0.0000121400000000, 0.0000987100000000 ] - [ 0.0072511200000000, 0.0041785400000000, 0.0003112300000000 ] - [ 0.0004962800000000, 0.0000000000000000, -0.0000651400000000 ] - [ 0.0072511200000000, -0.0041785400000000, 0.0003112300000000 ] - [ -0.0012823200000000, -0.0003213400000000, -0.0022398800000000 ] - [ -0.0001157700000000, 0.0000000000000000, -0.0002164300000000 ] - [ -0.0012823200000000, 0.0003213400000000, -0.0022398800000000 ] - [ -0.0031115200000000, -0.0002639800000000, -0.0003240600000000 ] - [ -0.0001398800000000, 0.0000000000000000, -0.0000656200000000 ] - [ -0.0031115200000000, 0.0002639800000000, -0.0003240600000000 ] - [ -0.0018309800000000, 0.0000000000000000, -0.0024489100000000 ] - [ -0.0005677100000000, 0.0003173800000000, -0.0006821000000000 ] - [ -0.0005677100000000, -0.0003173800000000, -0.0006821000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0356852200000000, 0.0000000000000000, 0.0015498200000000 ] - [ 0.0018040500000000, -0.0000008900000000, -0.0000387600000000 ] - [ 0.0018040500000000, 0.0000008900000000, -0.0000387600000000 ] - [ 0.0005185100000000, 0.0026211000000000, -0.0033770100000000 ] - [ 0.0001011000000000, 0.0000000000000000, -0.0001490900000000 ] - [ 0.0005185100000000, -0.0026211000000000, -0.0033770100000000 ] - [ -0.0024312700000000, -0.0028255000000000, 0.0026106200000000 ] - [ -0.0001980900000000, 0.0000000000000000, 0.0001270800000000 ] - [ -0.0024312700000000, 0.0028255000000000, 0.0026106200000000 ] - [ -0.0004550300000000, -0.0000988400000000, -0.0002251200000000 ] - [ -0.0002809800000000, 0.0000000000000000, -0.0001069200000000 ] - [ -0.0004550300000000, 0.0000988400000000, -0.0002251200000000 ] - [ -0.0000469800000000, 0.0000404300000000, 0.0002984400000000 ] - [ -0.0000923400000000, 0.0000000000000000, 0.0001039700000000 ] - [ -0.0000469800000000, -0.0000404300000000, 0.0002984400000000 ] - [ 0.0011337500000000, 0.0000000000000000, -0.0012180600000000 ] - [ 0.0006331700000000, -0.0001399000000000, -0.0002424400000000 ] - [ 0.0006331700000000, 0.0001399000000000, -0.0002424400000000 ] - [ -0.0050661400000000, 0.0000000000000000, -0.0004982600000000 ] - [ -0.0008542300000000, 0.0004079100000000, -0.0000732400000000 ] - [ -0.0008542300000000, -0.0004079100000000, -0.0000732400000000 ] - [ -0.0009382800000000, 0.0000000000000000, 0.0000155300000000 ] - [ -0.0004542600000000, -0.0000310400000000, 0.0000228500000000 ] - [ -0.0004542600000000, 0.0000310400000000, 0.0000228500000000 ] - [ 0.0000231800000000, 0.0000000000000000, 0.0022427400000000 ] - [ 0.0003653500000000, -0.0000290200000000, 0.0003779700000000 ] - [ 0.0003653500000000, 0.0000290200000000, 0.0003779700000000 ] - [ -0.0027686000000000, 0.0000000000000000, -0.0004366600000000 ] - [ -0.0008604600000000, 0.0000173700000000, -0.0001683700000000 ] - [ -0.0008604600000000, -0.0000173700000000, -0.0001683700000000 ] - [ -0.0020637700000000, 0.0038841700000000, 0.0085214600000000 ] - [ 0.0001939600000000, 0.0000000000000000, 0.0007126500000000 ] - [ -0.0020637700000000, -0.0038841700000000, 0.0085214600000000 ] - [ -0.0057811000000000, -0.0018367300000000, -0.0027530400000000 ] - [ -0.0004804600000000, 0.0000000000000000, 0.0000872300000000 ] - [ -0.0057811000000000, 0.0018367300000000, -0.0027530400000000 ] - [ 0.0012445800000000, 0.0000000000000000, -0.0007766600000000 ] - [ 0.0003050400000000, 0.0000381000000000, -0.0000615600000000 ] - [ 0.0003050400000000, -0.0000381000000000, -0.0000615600000000 ] - [ -0.0003609500000000, 0.0000000000000000, -0.0001151700000000 ] - [ -0.0001011800000000, -0.0000562400000000, -0.0001804000000000 ] - [ -0.0001011800000000, 0.0000562400000000, -0.0001804000000000 ] - [ -0.0021884200000000, 0.0001351100000000, -0.0009689200000000 ] - [ -0.0005399000000000, 0.0000000000000000, -0.0001062000000000 ] - [ -0.0021884200000000, -0.0001351100000000, -0.0009689200000000 ] - [ 0.0055403500000000, -0.0008067000000000, -0.0036000100000000 ] - [ 0.0006132900000000, 0.0000000000000000, -0.0005185600000000 ] - [ 0.0055403500000000, 0.0008067000000000, -0.0036000100000000 ] - [ -0.0041592400000000, -0.0008272000000000, -0.0009088600000000 ] - [ -0.0001407500000000, 0.0000000000000000, -0.0000091900000000 ] - [ -0.0041592400000000, 0.0008272000000000, -0.0009088600000000 ] - [ -0.0036726200000000, 0.0000000000000000, 0.0022134500000000 ] - [ -0.0006461400000000, 0.0002823200000000, -0.0004372900000000 ] - [ -0.0006461400000000, -0.0002823200000000, -0.0004372900000000 ] - [ -0.0022583200000000, 0.0000000000000000, -0.0009744600000000 ] - [ -0.0009338900000000, -0.0000504500000000, -0.0001655800000000 ] - [ -0.0009338900000000, 0.0000504500000000, -0.0001655800000000 ] - [ -0.0036672900000000, -0.0001940400000000, -0.0019815800000000 ] - [ -0.0001161700000000, 0.0000000000000000, -0.0001125000000000 ] - [ -0.0036672900000000, 0.0001940400000000, -0.0019815800000000 ] - [ 0.0000519000000000, 0.0000000000000000, -0.0001229500000000 ] - [ -0.0003323200000000, 0.0001257200000000, 0.0002265900000000 ] - [ -0.0003323200000000, -0.0001257200000000, 0.0002265900000000 ] - [ 0.0013675500000000, 0.0000000000000000, -0.0006184900000000 ] - [ 0.0000922000000000, 0.0001521600000000, -0.0001620300000000 ] - [ 0.0000922000000000, -0.0001521600000000, -0.0001620300000000 ] - [ 0.0026711400000000, -0.0003134600000000, -0.0016351900000000 ] - [ 0.0006023700000000, 0.0000000000000000, -0.0002159100000000 ] - [ 0.0026711400000000, 0.0003134600000000, -0.0016351900000000 ] - [ 0.0008879800000000, 0.0000000000000000, 0.0005823300000000 ] - [ 0.0003042000000000, -0.0000076700000000, 0.0002287200000000 ] - [ 0.0003042000000000, 0.0000076700000000, 0.0002287200000000 ] - [ -0.0066123200000000, -0.0038823600000000, 0.0000603600000000 ] - [ -0.0000431500000000, 0.0000000000000000, 0.0003414800000000 ] - [ -0.0066123200000000, 0.0038823600000000, 0.0000603600000000 ] - [ 0.0013638200000000, 0.0003083000000000, 0.0019197200000000 ] - [ 0.0001861400000000, 0.0000000000000000, -0.0001154200000000 ] - [ 0.0013638200000000, -0.0003083000000000, 0.0019197200000000 ] - [ 0.0040635900000000, 0.0002446900000000, 0.0002483400000000 ] - [ 0.0011026900000000, 0.0000000000000000, -0.0000036500000000 ] - [ 0.0040635900000000, -0.0002446900000000, 0.0002483400000000 ] - [ 0.0013789500000000, 0.0000000000000000, 0.0021955300000000 ] - [ 0.0001185200000000, -0.0003334400000000, 0.0004274900000000 ] - [ 0.0001185200000000, 0.0003334400000000, 0.0004274900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000083300000000, -0.0484467300000000, -0.0003476700000000 ] - [ 0.0001460000000000, 0.0045065400000000, 0.0000035100000000 ] - [ 0.0001584600000000, 0.0044211700000000, -0.0000921200000000 ] - [ -0.0027941600000000, 0.0013950500000000, -0.0049995600000000 ] - [ -0.0001528700000000, 0.0011238200000000, 0.0000472500000000 ] - [ 0.0024642600000000, 0.0014301400000000, 0.0050595800000000 ] - [ 0.0025625800000000, 0.0003903600000000, -0.0024483000000000 ] - [ -0.0001167900000000, 0.0010814000000000, -0.0000258000000000 ] - [ -0.0027512300000000, 0.0004074600000000, 0.0023727600000000 ] - [ -0.0000649400000000, -0.0003411500000000, 0.0003566700000000 ] - [ -0.0001520500000000, 0.0006563900000000, -0.0000476500000000 ] - [ -0.0002424700000000, -0.0003178300000000, -0.0004491800000000 ] - [ -0.0003772000000000, -0.0003935500000000, 0.0007797700000000 ] - [ -0.0001181000000000, 0.0007642600000000, 0.0000252000000000 ] - [ 0.0001696300000000, -0.0003859900000000, -0.0007127100000000 ] - [ 0.0001174100000000, -0.0023051600000000, -0.0000304400000000 ] - [ 0.0003391200000000, 0.0010535300000000, 0.0005104900000000 ] - [ -0.0001313700000000, 0.0010493600000000, -0.0005760500000000 ] - [ 0.0001248700000000, -0.0025439300000000, 0.0000267100000000 ] - [ -0.0002736500000000, 0.0011262400000000, -0.0002109100000000 ] - [ 0.0004795600000000, 0.0011232700000000, 0.0002798800000000 ] - [ 0.0001524200000000, -0.0016275600000000, 0.0000472900000000 ] - [ 0.0001100800000000, 0.0008249300000000, 0.0002536400000000 ] - [ 0.0001962700000000, 0.0008063400000000, -0.0001617700000000 ] - [ -0.0000286300000000, 0.0004758200000000, 0.0000738900000000 ] - [ 0.0001540900000000, -0.0000651100000000, -0.0013151200000000 ] - [ -0.0002089600000000, -0.0000622200000000, 0.0014239800000000 ] - [ -0.0000267400000000, 0.0000256200000000, -0.0000603200000000 ] - [ -0.0002466900000000, 0.0000073100000000, -0.0003546300000000 ] - [ 0.0001899600000000, 0.0000072600000000, 0.0002291200000000 ] - [ -0.0056227700000000, 0.0019464600000000, 0.0056268100000000 ] - [ 0.0000259700000000, 0.0007144400000000, -0.0000600800000000 ] - [ 0.0056276200000000, 0.0019349400000000, -0.0057422500000000 ] - [ 0.0051376900000000, 0.0004636600000000, 0.0034696200000000 ] - [ 0.0000307700000000, 0.0005838500000000, 0.0000635600000000 ] - [ -0.0050896400000000, 0.0004384500000000, -0.0033535000000000 ] - [ 0.0000231800000000, -0.0001922900000000, 0.0001557800000000 ] - [ -0.0000565200000000, 0.0000891200000000, 0.0000658000000000 ] - [ 0.0000986100000000, 0.0000887500000000, 0.0002457000000000 ] - [ 0.0000197900000000, -0.0001260300000000, -0.0001554500000000 ] - [ 0.0001374900000000, 0.0000622200000000, -0.0001793700000000 ] - [ -0.0000917100000000, 0.0000619900000000, -0.0001314100000000 ] - [ -0.0004100800000000, -0.0001213400000000, 0.0003903800000000 ] - [ -0.0000220600000000, 0.0002161900000000, 0.0001553000000000 ] - [ 0.0003644200000000, -0.0001201300000000, -0.0000806000000000 ] - [ 0.0002420700000000, 0.0035612000000000, 0.0054113300000000 ] - [ -0.0000218800000000, 0.0004132300000000, -0.0001548900000000 ] - [ -0.0002593400000000, 0.0035303300000000, -0.0056478400000000 ] - [ 0.0013762400000000, -0.0007318400000000, -0.0032820700000000 ] - [ 0.0004867500000000, -0.0011555900000000, 0.0000400900000000 ] - [ -0.0004156300000000, -0.0007345800000000, 0.0033491800000000 ] - [ -0.0000412600000000, 0.0042995200000000, -0.0001284000000000 ] - [ -0.0002692900000000, -0.0014651800000000, 0.0014953900000000 ] - [ 0.0001909100000000, -0.0014630800000000, -0.0017963300000000 ] - [ -0.0004906100000000, 0.0004122200000000, -0.0000465300000000 ] - [ -0.0002350300000000, -0.0002624300000000, 0.0002605700000000 ] - [ -0.0007190500000000, -0.0002716200000000, -0.0003390400000000 ] - [ -0.0000763200000000, 0.0038515200000000, -0.0006485900000000 ] - [ 0.0000367500000000, -0.0017644900000000, 0.0001608000000000 ] - [ -0.0000429400000000, 0.0036382100000000, 0.0010037800000000 ] - [ -0.0002188000000000, 0.0003002200000000, 0.0001266800000000 ] - [ -0.0006538400000000, -0.0002351700000000, 0.0005483800000000 ] - [ 0.0002097600000000, -0.0002231100000000, -0.0002957400000000 ] - [ -0.0004857100000000, 0.0005733900000000, 0.0000425600000000 ] - [ -0.0005626000000000, -0.0002782800000000, 0.0001927200000000 ] - [ -0.0003970600000000, -0.0002864800000000, -0.0001067200000000 ] - [ 0.0026062400000000, 0.0004326000000000, -0.0024893700000000 ] - [ 0.0002249100000000, -0.0008278600000000, -0.0001340400000000 ] - [ -0.0021627800000000, 0.0004220700000000, 0.0022460000000000 ] - [ -0.0000350300000000, 0.0006107800000000, 0.0001602600000000 ] - [ 0.0000426400000000, -0.0003094400000000, 0.0002584800000000 ] - [ -0.0001177500000000, -0.0003161900000000, 0.0000621400000000 ] - [ 0.0050998100000000, 0.0090314900000000, 0.0013424900000000 ] - [ 0.0002199100000000, -0.0016250300000000, 0.0001318900000000 ] - [ -0.0042810000000000, 0.0086219500000000, -0.0009036400000000 ] - [ -0.0014450300000000, 0.0004154000000000, -0.0032691800000000 ] - [ 0.0000341400000000, -0.0009157900000000, -0.0001621900000000 ] - [ 0.0015182100000000, 0.0004245000000000, 0.0029556900000000 ] - [ -0.0013704100000000, 0.0003748200000000, 0.0000292500000000 ] - [ 0.0004864100000000, -0.0007662300000000, -0.0000426700000000 ] - [ 0.0023285500000000, 0.0003850600000000, -0.0001139200000000 ] - [ -0.0002263700000000, 0.0011942800000000, -0.0001361900000000 ] - [ 0.0001194900000000, -0.0005509900000000, 0.0002878000000000 ] - [ -0.0005549700000000, -0.0005367000000000, -0.0005359100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017634300000000, 0.0000000000000000, -0.0428777100000000 ] - [ 0.0001437800000000, -0.0000447000000000, -0.0014601000000000 ] - [ 0.0001437800000000, 0.0000447000000000, -0.0014601000000000 ] - [ 0.0032573300000000, -0.0050143400000000, 0.0027838800000000 ] - [ 0.0000464400000000, 0.0000000000000000, -0.0002983200000000 ] - [ 0.0032573300000000, 0.0050143400000000, 0.0027838800000000 ] - [ -0.0028085800000000, -0.0024150100000000, -0.0004452000000000 ] - [ -0.0003043000000000, 0.0000000000000000, -0.0005283800000000 ] - [ -0.0028085800000000, 0.0024150100000000, -0.0004452000000000 ] - [ -0.0003310100000000, -0.0004108800000000, 0.0007990300000000 ] - [ -0.0002112900000000, 0.0000000000000000, 0.0003409300000000 ] - [ -0.0003310100000000, 0.0004108800000000, 0.0007990300000000 ] - [ -0.0002857400000000, -0.0002959200000000, 0.0014138200000000 ] - [ -0.0001355000000000, 0.0000000000000000, 0.0005524600000000 ] - [ -0.0002857400000000, 0.0002959200000000, 0.0014138200000000 ] - [ 0.0013979900000000, 0.0000000000000000, 0.0046414700000000 ] - [ 0.0004201200000000, 0.0004966100000000, 0.0008336900000000 ] - [ 0.0004201200000000, -0.0004966100000000, 0.0008336900000000 ] - [ 0.0009079600000000, 0.0000000000000000, -0.0015628500000000 ] - [ 0.0001085700000000, 0.0000328600000000, -0.0005395500000000 ] - [ 0.0001085700000000, -0.0000328600000000, -0.0005395500000000 ] - [ 0.0001176400000000, 0.0000000000000000, 0.0007659100000000 ] - [ 0.0001296300000000, 0.0002165900000000, 0.0004224400000000 ] - [ 0.0001296300000000, -0.0002165900000000, 0.0004224400000000 ] - [ -0.0010466400000000, 0.0000000000000000, 0.0097359500000000 ] - [ -0.0000202400000000, -0.0002890700000000, 0.0012793100000000 ] - [ -0.0000202400000000, 0.0002890700000000, 0.0012793100000000 ] - [ 0.0009105200000000, 0.0000000000000000, 0.0017707800000000 ] - [ 0.0001030300000000, -0.0000842500000000, 0.0005327000000000 ] - [ 0.0001030300000000, 0.0000842500000000, 0.0005327000000000 ] - [ -0.0068585900000000, 0.0038524300000000, -0.0023556000000000 ] - [ -0.0003374800000000, 0.0000000000000000, -0.0005947300000000 ] - [ -0.0068585900000000, -0.0038524300000000, -0.0023556000000000 ] - [ 0.0025166400000000, 0.0010086900000000, 0.0010061500000000 ] - [ 0.0002024500000000, 0.0000000000000000, 0.0001167700000000 ] - [ 0.0025166400000000, -0.0010086900000000, 0.0010061500000000 ] - [ 0.0006158100000000, 0.0000000000000000, 0.0006578400000000 ] - [ 0.0000695700000000, -0.0001360500000000, 0.0002471400000000 ] - [ 0.0000695700000000, 0.0001360500000000, 0.0002471400000000 ] - [ -0.0009731600000000, 0.0000000000000000, -0.0000530500000000 ] - [ -0.0001169100000000, -0.0000936700000000, -0.0001168800000000 ] - [ -0.0001169100000000, 0.0000936700000000, -0.0001168800000000 ] - [ -0.0004110500000000, 0.0000467100000000, -0.0001195600000000 ] - [ -0.0001107800000000, 0.0000000000000000, 0.0000870200000000 ] - [ -0.0004110500000000, -0.0000467100000000, -0.0001195600000000 ] - [ 0.0024801200000000, 0.0054756500000000, 0.0012043900000000 ] - [ 0.0001522100000000, 0.0000000000000000, -0.0003258600000000 ] - [ 0.0024801200000000, -0.0054756500000000, 0.0012043900000000 ] - [ 0.0020878100000000, -0.0039182500000000, -0.0000800800000000 ] - [ 0.0006111400000000, 0.0000000000000000, 0.0001832300000000 ] - [ 0.0020878100000000, 0.0039182500000000, -0.0000800800000000 ] - [ -0.0021854700000000, 0.0000000000000000, 0.0140930600000000 ] - [ 0.0000878500000000, 0.0012730900000000, -0.0005784300000000 ] - [ 0.0000878500000000, -0.0012730900000000, -0.0005784300000000 ] - [ -0.0027064600000000, 0.0000000000000000, -0.0039234500000000 ] - [ -0.0007007700000000, 0.0001862500000000, -0.0006701800000000 ] - [ -0.0007007700000000, -0.0001862500000000, -0.0006701800000000 ] - [ 0.0002334500000000, 0.0002209700000000, 0.0054696500000000 ] - [ 0.0000666900000000, 0.0000000000000000, 0.0007814900000000 ] - [ 0.0002334500000000, -0.0002209700000000, 0.0054696500000000 ] - [ 0.0025047700000000, 0.0000000000000000, -0.0038960000000000 ] - [ 0.0000428200000000, 0.0001956100000000, -0.0005020200000000 ] - [ 0.0000428200000000, -0.0001956100000000, -0.0005020200000000 ] - [ 0.0002969500000000, 0.0000000000000000, -0.0002285500000000 ] - [ -0.0002796600000000, 0.0002153400000000, -0.0000254900000000 ] - [ -0.0002796600000000, -0.0002153400000000, -0.0000254900000000 ] - [ 0.0015620100000000, -0.0003025300000000, 0.0002357600000000 ] - [ 0.0003494800000000, 0.0000000000000000, -0.0001295100000000 ] - [ 0.0015620100000000, 0.0003025300000000, 0.0002357600000000 ] - [ -0.0002569000000000, 0.0000000000000000, -0.0017969300000000 ] - [ -0.0000410700000000, 0.0000651700000000, -0.0005136800000000 ] - [ -0.0000410700000000, -0.0000651700000000, -0.0005136800000000 ] - [ 0.0019098700000000, 0.0023053200000000, 0.0036894900000000 ] - [ 0.0001073100000000, 0.0000000000000000, 0.0004508400000000 ] - [ 0.0019098700000000, -0.0023053200000000, 0.0036894900000000 ] - [ -0.0006586200000000, -0.0004671500000000, -0.0010902200000000 ] - [ -0.0000390000000000, 0.0000000000000000, -0.0004140700000000 ] - [ -0.0006586200000000, 0.0004671500000000, -0.0010902200000000 ] - [ -0.0002136000000000, 0.0000885400000000, 0.0006708400000000 ] - [ 0.0004752600000000, 0.0000000000000000, 0.0001442700000000 ] - [ -0.0002136000000000, -0.0000885400000000, 0.0006708400000000 ] - [ -0.0024527600000000, 0.0000000000000000, -0.0014175200000000 ] - [ -0.0005464900000000, 0.0003758500000000, -0.0002288600000000 ] - [ -0.0005464900000000, -0.0003758500000000, -0.0002288600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0017109400000000, 0.0000000000000000, 0.0440697300000000 ] - [ 0.0001597200000000, 0.0000532800000000, 0.0013675000000000 ] - [ 0.0001597200000000, -0.0000532800000000, 0.0013675000000000 ] - [ -0.0035891600000000, 0.0050420100000000, -0.0026997600000000 ] - [ -0.0003480100000000, 0.0000000000000000, 0.0003980500000000 ] - [ -0.0035891600000000, -0.0050420100000000, -0.0026997600000000 ] - [ 0.0026076900000000, 0.0024165000000000, 0.0003910300000000 ] - [ 0.0000653400000000, 0.0000000000000000, 0.0004788900000000 ] - [ 0.0026076900000000, -0.0024165000000000, 0.0003910300000000 ] - [ 0.0000269800000000, 0.0003923600000000, -0.0008951300000000 ] - [ -0.0000910100000000, 0.0000000000000000, -0.0004392500000000 ] - [ 0.0000269800000000, -0.0003923600000000, -0.0008951300000000 ] - [ 0.0000743600000000, 0.0002941400000000, -0.0013482200000000 ] - [ -0.0001011000000000, 0.0000000000000000, -0.0005036700000000 ] - [ 0.0000743600000000, -0.0002941400000000, -0.0013482200000000 ] - [ -0.0011404300000000, 0.0000000000000000, -0.0046501600000000 ] - [ -0.0002098200000000, -0.0004891200000000, -0.0009016200000000 ] - [ -0.0002098200000000, 0.0004891200000000, -0.0009016200000000 ] - [ -0.0006593100000000, 0.0000000000000000, 0.0016263700000000 ] - [ 0.0001032900000000, -0.0000301100000000, 0.0006108900000000 ] - [ 0.0001032900000000, 0.0000301100000000, 0.0006108900000000 ] - [ 0.0001841300000000, 0.0000000000000000, -0.0006732800000000 ] - [ 0.0001748900000000, -0.0001962800000000, -0.0003311700000000 ] - [ 0.0001748900000000, 0.0001962800000000, -0.0003311700000000 ] - [ 0.0010340700000000, 0.0000000000000000, -0.0096494100000000 ] - [ -0.0000317900000000, 0.0002906900000000, -0.0011561000000000 ] - [ -0.0000317900000000, -0.0002906900000000, -0.0011561000000000 ] - [ -0.0009740600000000, 0.0000000000000000, -0.0019029900000000 ] - [ -0.0001588200000000, 0.0000854000000000, -0.0006581000000000 ] - [ -0.0001588200000000, -0.0000854000000000, -0.0006581000000000 ] - [ 0.0068679700000000, -0.0038238800000000, 0.0021694700000000 ] - [ 0.0003902700000000, 0.0000000000000000, 0.0004649500000000 ] - [ 0.0068679700000000, 0.0038238800000000, 0.0021694700000000 ] - [ -0.0024774000000000, -0.0010023600000000, -0.0009144000000000 ] - [ -0.0001495900000000, 0.0000000000000000, 0.0000057200000000 ] - [ -0.0024774000000000, 0.0010023600000000, -0.0009144000000000 ] - [ -0.0005730300000000, 0.0000000000000000, -0.0003526700000000 ] - [ -0.0000263900000000, 0.0001375700000000, 0.0000650600000000 ] - [ -0.0000263900000000, -0.0001375700000000, 0.0000650600000000 ] - [ 0.0010179200000000, 0.0000000000000000, -0.0002605200000000 ] - [ 0.0001632900000000, 0.0000946200000000, -0.0001938000000000 ] - [ 0.0001632900000000, -0.0000946200000000, -0.0001938000000000 ] - [ 0.0003620600000000, -0.0000474800000000, 0.0004234900000000 ] - [ 0.0000657900000000, 0.0000000000000000, 0.0002229400000000 ] - [ 0.0003620600000000, 0.0000474800000000, 0.0004234900000000 ] - [ -0.0024842000000000, -0.0054050900000000, -0.0015334300000000 ] - [ -0.0001945100000000, 0.0000000000000000, 0.0000125000000000 ] - [ -0.0024842000000000, 0.0054050900000000, -0.0015334300000000 ] - [ -0.0011361900000000, 0.0038827900000000, 0.0001732300000000 ] - [ 0.0003491900000000, 0.0000000000000000, -0.0001178400000000 ] - [ -0.0011361900000000, -0.0038827900000000, 0.0001732300000000 ] - [ 0.0023733100000000, 0.0000000000000000, -0.0156552100000000 ] - [ -0.0001651300000000, -0.0012739400000000, 0.0002447400000000 ] - [ -0.0001651300000000, 0.0012739400000000, 0.0002447400000000 ] - [ 0.0017465000000000, 0.0000000000000000, 0.0038648300000000 ] - [ -0.0002433300000000, -0.0001806000000000, 0.0006077400000000 ] - [ -0.0002433300000000, 0.0001806000000000, 0.0006077400000000 ] - [ -0.0001486700000000, -0.0002292100000000, -0.0051237300000000 ] - [ 0.0000030700000000, 0.0000000000000000, -0.0004452500000000 ] - [ -0.0001486700000000, 0.0002292100000000, -0.0051237300000000 ] - [ -0.0029625800000000, 0.0000000000000000, 0.0041599900000000 ] - [ -0.0004930500000000, -0.0002109800000000, 0.0007592400000000 ] - [ -0.0004930500000000, 0.0002109800000000, 0.0007592400000000 ] - [ -0.0012569800000000, 0.0000000000000000, 0.0002948800000000 ] - [ -0.0006654800000000, -0.0002089000000000, 0.0000881000000000 ] - [ -0.0006654800000000, 0.0002089000000000, 0.0000881000000000 ] - [ -0.0011082900000000, 0.0003132400000000, -0.0004757200000000 ] - [ 0.0001068800000000, 0.0000000000000000, -0.0001432500000000 ] - [ -0.0011082900000000, -0.0003132400000000, -0.0004757200000000 ] - [ 0.0001912000000000, 0.0000000000000000, 0.0021395000000000 ] - [ -0.0000341700000000, -0.0000607500000000, 0.0008444600000000 ] - [ -0.0000341700000000, 0.0000607500000000, 0.0008444600000000 ] - [ -0.0014452500000000, -0.0022582600000000, -0.0034320900000000 ] - [ 0.0003463700000000, 0.0000000000000000, -0.0001728900000000 ] - [ -0.0014452500000000, 0.0022582600000000, -0.0034320900000000 ] - [ 0.0007331000000000, 0.0004545400000000, 0.0007815700000000 ] - [ 0.0001089800000000, 0.0000000000000000, 0.0000833100000000 ] - [ 0.0007331000000000, -0.0004545400000000, 0.0007815700000000 ] - [ 0.0011687300000000, -0.0000962000000000, -0.0007287400000000 ] - [ 0.0004878100000000, 0.0000000000000000, -0.0002110000000000 ] - [ 0.0011687300000000, 0.0000962000000000, -0.0007287400000000 ] - [ 0.0020167600000000, 0.0000000000000000, 0.0011483800000000 ] - [ 0.0001011100000000, -0.0003930500000000, -0.0000308400000000 ] - [ 0.0001011100000000, 0.0003930500000000, -0.0000308400000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0024791000000000, 0.0026085500000000, -0.0027459000000000 ] - [ 0.0024791000000000, -0.0026085500000000, -0.0027459000000000 ] - [ 0.0002319800000000, 0.0000000000000000, -0.0002323300000000 ] - [ 0.0049791600000000, 0.0000000000000000, 0.0008221500000000 ] - [ 0.0008112600000000, -0.0004090700000000, 0.0000507800000000 ] - [ 0.0008112600000000, 0.0004090700000000, 0.0000507800000000 ] - [ -0.0211891100000000, 0.0000000000000000, 0.0074594300000000 ] - [ -0.0017801000000000, 0.0000288300000000, -0.0000119900000000 ] - [ -0.0017801000000000, -0.0000288300000000, -0.0000119900000000 ] - [ -0.0011744300000000, 0.0000000000000000, -0.0013123400000000 ] - [ -0.0006816900000000, 0.0002011900000000, -0.0003628700000000 ] - [ -0.0006816900000000, -0.0002011900000000, -0.0003628700000000 ] - [ 0.0006576600000000, 0.0000000000000000, 0.0000836200000000 ] - [ 0.0003297000000000, 0.0000365000000000, 0.0000275600000000 ] - [ 0.0003297000000000, -0.0000365000000000, 0.0000275600000000 ] - [ -0.0000225200000000, 0.0000567200000000, 0.0000644700000000 ] - [ -0.0000225200000000, -0.0000567200000000, 0.0000644700000000 ] - [ 0.0000159300000000, 0.0000000000000000, 0.0000070000000000 ] - [ 0.0029501100000000, -0.0019595800000000, 0.0012445500000000 ] - [ 0.0029501100000000, 0.0019595800000000, 0.0012445500000000 ] - [ 0.0003268500000000, 0.0000000000000000, 0.0001202000000000 ] - [ 0.0000960900000000, -0.0003072400000000, 0.0002284900000000 ] - [ 0.0000960900000000, 0.0003072400000000, 0.0002284900000000 ] - [ 0.0001290300000000, 0.0000000000000000, 0.0000630300000000 ] - [ -0.0000259800000000, 0.0013628100000000, 0.0078764000000000 ] - [ -0.0000259800000000, -0.0013628100000000, 0.0078764000000000 ] - [ -0.0002211100000000, 0.0000000000000000, 0.0008677700000000 ] - [ 0.0046833100000000, -0.0008166000000000, -0.0025921100000000 ] - [ 0.0046833100000000, 0.0008166000000000, -0.0025921100000000 ] - [ 0.0004185200000000, 0.0000000000000000, -0.0000467200000000 ] - [ 0.0015813600000000, 0.0000000000000000, -0.0011438500000000 ] - [ 0.0005991900000000, -0.0000013500000000, -0.0003376800000000 ] - [ 0.0005991900000000, 0.0000013500000000, -0.0003376800000000 ] - [ -0.0089658900000000, 0.0000000000000000, 0.0017084300000000 ] - [ -0.0014005300000000, 0.0000873900000000, 0.0001153300000000 ] - [ -0.0014005300000000, -0.0000873900000000, 0.0001153300000000 ] - [ 0.0019959700000000, 0.0000772000000000, -0.0008036700000000 ] - [ 0.0019959700000000, -0.0000772000000000, -0.0008036700000000 ] - [ 0.0004896300000000, 0.0000000000000000, -0.0000708400000000 ] - [ -0.0045771000000000, -0.0007652200000000, -0.0031760200000000 ] - [ -0.0045771000000000, 0.0007652200000000, -0.0031760200000000 ] - [ -0.0005713700000000, 0.0000000000000000, -0.0004825600000000 ] - [ 0.0028258200000000, 0.0000000000000000, 0.0014261900000000 ] - [ 0.0002839300000000, 0.0000563300000000, 0.0003464600000000 ] - [ 0.0002839300000000, -0.0000563300000000, 0.0003464600000000 ] - [ 0.0009126300000000, 0.0000000000000000, -0.0010812500000000 ] - [ 0.0000653400000000, -0.0000659400000000, -0.0002878700000000 ] - [ 0.0000653400000000, 0.0000659400000000, -0.0002878700000000 ] - [ -0.0007430600000000, 0.0000000000000000, 0.0003667600000000 ] - [ 0.0001975600000000, 0.0000860200000000, 0.0000134600000000 ] - [ 0.0001975600000000, -0.0000860200000000, 0.0000134600000000 ] - [ 0.0015276200000000, -0.0023873700000000, -0.0034542900000000 ] - [ 0.0015276200000000, 0.0023873700000000, -0.0034542900000000 ] - [ 0.0000621000000000, 0.0000000000000000, -0.0004808500000000 ] - [ -0.0026912300000000, -0.0000275300000000, -0.0013600800000000 ] - [ -0.0026912300000000, 0.0000275300000000, -0.0013600800000000 ] - [ -0.0008217000000000, 0.0000000000000000, -0.0000928000000000 ] - [ -0.0021865500000000, 0.0000000000000000, 0.0011254300000000 ] - [ -0.0005550800000000, 0.0001003900000000, 0.0004115600000000 ] - [ -0.0005550800000000, -0.0001003900000000, 0.0004115600000000 ] - [ 0.0037171800000000, -0.0003274200000000, -0.0010092300000000 ] - [ 0.0037171800000000, 0.0003274200000000, -0.0010092300000000 ] - [ 0.0003547600000000, 0.0000000000000000, 0.0000207000000000 ] - [ 0.0018312500000000, 0.0011845000000000, 0.0020864600000000 ] - [ 0.0018312500000000, -0.0011845000000000, 0.0020864600000000 ] - [ -0.0002064100000000, 0.0000000000000000, 0.0002519000000000 ] - [ -0.0022052200000000, 0.0000000000000000, -0.0004880100000000 ] - [ -0.0002688300000000, -0.0001191400000000, -0.0000033900000000 ] - [ -0.0002688300000000, 0.0001191400000000, -0.0000033900000000 ] - [ -0.0009621500000000, 0.0000963200000000, 0.0019582900000000 ] - [ -0.0009621500000000, -0.0000963200000000, 0.0019582900000000 ] - [ -0.0001390200000000, 0.0000000000000000, 0.0001991900000000 ] - [ 0.0063273000000000, 0.0000000000000000, -0.0011363300000000 ] - [ 0.0009781100000000, 0.0004627300000000, 0.0007020000000000 ] - [ 0.0009781100000000, -0.0004627300000000, 0.0007020000000000 ] - [ 0.0023431000000000, 0.0000000000000000, -0.0004195200000000 ] - [ 0.0004811300000000, -0.0000372100000000, -0.0001874200000000 ] - [ 0.0004811300000000, 0.0000372100000000, -0.0001874200000000 ] - [ 0.0024900200000000, 0.0000000000000000, -0.0042022000000000 ] - [ 0.0009175600000000, -0.0005816600000000, -0.0006303200000000 ] - [ 0.0009175600000000, 0.0005816600000000, -0.0006303200000000 ] - [ -0.0034469000000000, 0.0003555300000000, 0.0002263600000000 ] - [ -0.0034469000000000, -0.0003555300000000, 0.0002263600000000 ] - [ -0.0007866100000000, 0.0000000000000000, -0.0001108500000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021782700000000, -0.0026784600000000, 0.0026724400000000 ] - [ -0.0021782700000000, 0.0026784600000000, 0.0026724400000000 ] - [ 0.0000767200000000, 0.0000000000000000, 0.0001396400000000 ] - [ -0.0053343000000000, 0.0000000000000000, -0.0007476000000000 ] - [ -0.0011082900000000, 0.0003718300000000, 0.0000449500000000 ] - [ -0.0011082900000000, -0.0003718300000000, 0.0000449500000000 ] - [ 0.0209396900000000, 0.0000000000000000, -0.0074630200000000 ] - [ 0.0015445900000000, -0.0000507700000000, -0.0000381300000000 ] - [ 0.0015445900000000, 0.0000507700000000, -0.0000381300000000 ] - [ 0.0008637100000000, 0.0000000000000000, 0.0012243600000000 ] - [ 0.0003796500000000, -0.0002417100000000, 0.0002661900000000 ] - [ 0.0003796500000000, 0.0002417100000000, 0.0002661900000000 ] - [ -0.0008371700000000, 0.0000000000000000, -0.0000028400000000 ] - [ -0.0005644100000000, -0.0000452800000000, 0.0000224000000000 ] - [ -0.0005644100000000, 0.0000452800000000, 0.0000224000000000 ] - [ 0.0002641300000000, -0.0000654500000000, -0.0001170700000000 ] - [ 0.0002641300000000, 0.0000654500000000, -0.0001170700000000 ] - [ 0.0001673500000000, 0.0000000000000000, -0.0000888800000000 ] - [ -0.0026957200000000, 0.0019237800000000, -0.0011795500000000 ] - [ -0.0026957200000000, -0.0019237800000000, -0.0011795500000000 ] - [ -0.0001450000000000, 0.0000000000000000, -0.0000384100000000 ] - [ 0.0002070100000000, 0.0002672400000000, -0.0001302600000000 ] - [ 0.0002070100000000, -0.0002672400000000, -0.0001302600000000 ] - [ 0.0001792400000000, 0.0000000000000000, 0.0000288900000000 ] - [ -0.0000165200000000, -0.0013830000000000, -0.0077592200000000 ] - [ -0.0000165200000000, 0.0013830000000000, -0.0077592200000000 ] - [ 0.0001715800000000, 0.0000000000000000, -0.0007430900000000 ] - [ -0.0047547100000000, 0.0007928700000000, 0.0024524000000000 ] - [ -0.0047547100000000, -0.0007928700000000, 0.0024524000000000 ] - [ -0.0004722000000000, 0.0000000000000000, -0.0000781000000000 ] - [ -0.0015219200000000, 0.0000000000000000, 0.0010498700000000 ] - [ -0.0005426700000000, 0.0000006500000000, 0.0002180100000000 ] - [ -0.0005426700000000, -0.0000006500000000, 0.0002180100000000 ] - [ 0.0089805800000000, 0.0000000000000000, -0.0016261200000000 ] - [ 0.0014522700000000, -0.0000903500000000, 0.0000092100000000 ] - [ 0.0014522700000000, 0.0000903500000000, 0.0000092100000000 ] - [ -0.0019438500000000, -0.0000791300000000, 0.0011098800000000 ] - [ -0.0019438500000000, 0.0000791300000000, 0.0011098800000000 ] - [ -0.0004413600000000, 0.0000000000000000, 0.0003820500000000 ] - [ 0.0046050300000000, 0.0007825900000000, 0.0028812400000000 ] - [ 0.0046050300000000, -0.0007825900000000, 0.0028812400000000 ] - [ 0.0006181000000000, 0.0000000000000000, 0.0001700400000000 ] - [ -0.0028829400000000, 0.0000000000000000, -0.0011160800000000 ] - [ -0.0003275400000000, -0.0000568600000000, -0.0000358300000000 ] - [ -0.0003275400000000, 0.0000568600000000, -0.0000358300000000 ] - [ -0.0009300100000000, 0.0000000000000000, 0.0007591700000000 ] - [ -0.0001046600000000, 0.0000651300000000, -0.0000248400000000 ] - [ -0.0001046600000000, -0.0000651300000000, -0.0000248400000000 ] - [ 0.0016505700000000, 0.0000000000000000, -0.0003028500000000 ] - [ 0.0007618500000000, -0.0001016600000000, 0.0000493700000000 ] - [ 0.0007618500000000, 0.0001016600000000, 0.0000493700000000 ] - [ -0.0017201800000000, 0.0022772400000000, 0.0030699700000000 ] - [ -0.0017201800000000, -0.0022772400000000, 0.0030699700000000 ] - [ -0.0001434600000000, 0.0000000000000000, 0.0001558900000000 ] - [ 0.0017241100000000, 0.0000177000000000, 0.0012953600000000 ] - [ 0.0017241100000000, -0.0000177000000000, 0.0012953600000000 ] - [ -0.0001062200000000, 0.0000000000000000, 0.0000290600000000 ] - [ 0.0022757700000000, 0.0000000000000000, -0.0008308300000000 ] - [ 0.0006266600000000, -0.0001152900000000, -0.0000785800000000 ] - [ 0.0006266600000000, 0.0001152900000000, -0.0000785800000000 ] - [ -0.0041786200000000, 0.0003476700000000, 0.0012887800000000 ] - [ -0.0041786200000000, -0.0003476700000000, 0.0012887800000000 ] - [ -0.0007943100000000, 0.0000000000000000, 0.0002163100000000 ] - [ -0.0026927000000000, -0.0012866800000000, -0.0020856000000000 ] - [ -0.0026927000000000, 0.0012866800000000, -0.0020856000000000 ] - [ -0.0007192300000000, 0.0000000000000000, -0.0001841400000000 ] - [ 0.0026589000000000, 0.0000000000000000, 0.0002423000000000 ] - [ 0.0007286100000000, 0.0001470900000000, -0.0002729600000000 ] - [ 0.0007286100000000, -0.0001470900000000, -0.0002729600000000 ] - [ 0.0009005300000000, -0.0001042800000000, -0.0016224200000000 ] - [ 0.0009005300000000, 0.0001042800000000, -0.0016224200000000 ] - [ 0.0000605400000000, 0.0000000000000000, 0.0001236300000000 ] - [ -0.0058991800000000, 0.0000000000000000, 0.0014724600000000 ] - [ -0.0005234100000000, -0.0004313900000000, -0.0004225100000000 ] - [ -0.0005234100000000, 0.0004313900000000, -0.0004225100000000 ] - [ -0.0022482100000000, 0.0000000000000000, 0.0001016700000000 ] - [ -0.0004077400000000, 0.0000263500000000, -0.0001474500000000 ] - [ -0.0004077400000000, -0.0000263500000000, -0.0001474500000000 ] - [ -0.0014837900000000, 0.0000000000000000, 0.0041832600000000 ] - [ 0.0000511200000000, 0.0005652600000000, 0.0005610300000000 ] - [ 0.0000511200000000, -0.0005652600000000, 0.0005610300000000 ] - [ 0.0029974400000000, -0.0003151900000000, -0.0004918000000000 ] - [ 0.0029974400000000, 0.0003151900000000, -0.0004918000000000 ] - [ 0.0003491000000000, 0.0000000000000000, -0.0001266200000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0029828000000000, 0.0003849000000000, -0.0024590700000000 ] - [ -0.0026969100000000, 0.0004103900000000, 0.0023720700000000 ] - [ 0.0001519300000000, 0.0010871500000000, -0.0000457100000000 ] - [ -0.0001461400000000, -0.0025379900000000, 0.0000473300000000 ] - [ -0.0005556000000000, 0.0011026900000000, 0.0000781500000000 ] - [ 0.0002521000000000, 0.0011448800000000, 0.0000153200000000 ] - [ -0.0001153000000000, -0.0229173900000000, 0.0001696200000000 ] - [ -0.0001574100000000, 0.0048851300000000, -0.0001174400000000 ] - [ -0.0000771100000000, 0.0048320200000000, 0.0000601300000000 ] - [ -0.0001549700000000, -0.0022991700000000, -0.0000410600000000 ] - [ -0.0000080100000000, 0.0010298000000000, -0.0005411100000000 ] - [ -0.0002931100000000, 0.0010712400000000, 0.0004441700000000 ] - [ -0.0000878000000000, -0.0012633700000000, 0.0000387600000000 ] - [ -0.0001568100000000, 0.0006289400000000, -0.0001231100000000 ] - [ -0.0000744000000000, 0.0006400000000000, 0.0001709600000000 ] - [ 0.0001769200000000, -0.0004139700000000, 0.0005382300000000 ] - [ 0.0000557400000000, -0.0004095700000000, -0.0005883700000000 ] - [ 0.0000878100000000, 0.0008040400000000, -0.0000390700000000 ] - [ -0.0018205600000000, -0.0001054500000000, -0.0011694600000000 ] - [ 0.0020631100000000, -0.0001074900000000, 0.0012218400000000 ] - [ 0.0000906500000000, 0.0010024000000000, 0.0000399000000000 ] - [ 0.0001101700000000, -0.0004079100000000, 0.0003421700000000 ] - [ 0.0001939700000000, -0.0003739800000000, -0.0002474600000000 ] - [ 0.0001540700000000, 0.0007704900000000, 0.0000462100000000 ] - [ 0.0024553200000000, 0.0005768400000000, 0.0056747700000000 ] - [ -0.0025308300000000, 0.0005833200000000, -0.0055490100000000 ] - [ -0.0000281800000000, 0.0006142100000000, 0.0000595900000000 ] - [ -0.0048058100000000, -0.0002179600000000, 0.0030050600000000 ] - [ 0.0047476300000000, -0.0002047000000000, -0.0031309000000000 ] - [ -0.0000236300000000, 0.0005017700000000, -0.0000639900000000 ] - [ 0.0000276100000000, -0.0001102100000000, -0.0000607700000000 ] - [ -0.0000503200000000, 0.0000523000000000, 0.0001257200000000 ] - [ 0.0001051300000000, 0.0000542700000000, -0.0002509700000000 ] - [ 0.0000256000000000, -0.0014486800000000, 0.0000378900000000 ] - [ 0.0003930300000000, 0.0002752200000000, 0.0012949500000000 ] - [ -0.0003334600000000, 0.0002769000000000, -0.0011564100000000 ] - [ 0.0002163100000000, -0.0001023300000000, 0.0003787000000000 ] - [ -0.0001711600000000, -0.0001008400000000, -0.0000684200000000 ] - [ 0.0000227900000000, 0.0001992300000000, 0.0001555200000000 ] - [ 0.0004889600000000, 0.0018212800000000, 0.0043665500000000 ] - [ -0.0004339000000000, 0.0018251800000000, -0.0047192300000000 ] - [ 0.0000217700000000, 0.0003811600000000, -0.0001573800000000 ] - [ -0.0000315700000000, 0.0004500400000000, 0.0001511600000000 ] - [ 0.0005542700000000, -0.0000226900000000, 0.0005337000000000 ] - [ -0.0005907000000000, -0.0000198700000000, -0.0002190500000000 ] - [ -0.0000120900000000, 0.0001139200000000, -0.0001632300000000 ] - [ -0.0006695200000000, 0.0000263700000000, 0.0003495800000000 ] - [ 0.0006184900000000, 0.0000288400000000, -0.0006554800000000 ] - [ 0.0004608800000000, 0.0003608400000000, 0.0000402800000000 ] - [ 0.0008634600000000, -0.0002148500000000, -0.0002969300000000 ] - [ 0.0001090700000000, -0.0002021500000000, 0.0003632300000000 ] - [ -0.0017892900000000, 0.0015662600000000, -0.0022781400000000 ] - [ 0.0016157700000000, 0.0017185800000000, 0.0018909500000000 ] - [ -0.0000387800000000, -0.0017088800000000, -0.0001574200000000 ] - [ -0.0022984400000000, 0.0003956700000000, -0.0022904300000000 ] - [ 0.0013322500000000, 0.0004072000000000, 0.0022170900000000 ] - [ -0.0004667400000000, -0.0006403700000000, -0.0000352100000000 ] - [ 0.0000404700000000, 0.0011314800000000, 0.0001580900000000 ] - [ 0.0001730100000000, -0.0005437600000000, -0.0001759000000000 ] - [ -0.0001019300000000, -0.0005344100000000, 0.0005075800000000 ] - [ -0.0006900600000000, -0.0000800900000000, -0.0031863100000000 ] - [ 0.0002430700000000, -0.0001009700000000, 0.0034677000000000 ] - [ -0.0002177100000000, -0.0010560200000000, 0.0001167100000000 ] - [ 0.0008998000000000, 0.0020555900000000, -0.0020318900000000 ] - [ -0.0017519400000000, 0.0022100000000000, 0.0020215000000000 ] - [ -0.0004704200000000, -0.0013846300000000, 0.0000413500000000 ] - [ 0.0002237000000000, 0.0003807200000000, -0.0001136200000000 ] - [ 0.0000400900000000, -0.0002015400000000, -0.0004422900000000 ] - [ 0.0004101300000000, -0.0002322700000000, 0.0001680700000000 ] - [ 0.0011141600000000, 0.0004590000000000, -0.0026163200000000 ] - [ -0.0011848900000000, 0.0004683800000000, 0.0029483200000000 ] - [ -0.0000408700000000, -0.0008048400000000, 0.0001597600000000 ] - [ 0.0002227100000000, 0.0038957800000000, 0.0001029700000000 ] - [ 0.0004795100000000, -0.0012973400000000, -0.0011641100000000 ] - [ -0.0000243100000000, -0.0013199700000000, 0.0014224500000000 ] - [ 0.0000426800000000, 0.0004372100000000, -0.0001485700000000 ] - [ -0.0000956900000000, -0.0003117500000000, -0.0007575300000000 ] - [ 0.0001647400000000, -0.0003041300000000, 0.0004199000000000 ] - [ 0.0004745100000000, 0.0025428000000000, -0.0000258500000000 ] - [ -0.0000725400000000, -0.0008176300000000, -0.0008763900000000 ] - [ 0.0010359800000000, -0.0008006100000000, 0.0007899700000000 ] - [ 0.0013939600000000, 0.0004350600000000, -0.0001668500000000 ] - [ -0.0018481100000000, 0.0004069900000000, -0.0001063600000000 ] - [ -0.0002191100000000, -0.0008266600000000, -0.0001171700000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0025080500000000, -0.0024247000000000, -0.0004737400000000 ] - [ -0.0025080500000000, 0.0024247000000000, -0.0004737400000000 ] - [ 0.0000011700000000, 0.0000000000000000, -0.0005523000000000 ] - [ 0.0003717500000000, 0.0000000000000000, -0.0015471300000000 ] - [ -0.0000431000000000, -0.0002590200000000, -0.0005282800000000 ] - [ -0.0000431000000000, 0.0002590200000000, -0.0005282800000000 ] - [ 0.0074430300000000, 0.0000000000000000, -0.0322522100000000 ] - [ -0.0001057800000000, 0.0000767300000000, -0.0017137700000000 ] - [ -0.0001057800000000, -0.0000767300000000, -0.0017137700000000 ] - [ -0.0013340500000000, 0.0000000000000000, 0.0045795200000000 ] - [ -0.0003600700000000, -0.0005542400000000, 0.0008200300000000 ] - [ -0.0003600700000000, 0.0005542400000000, 0.0008200300000000 ] - [ -0.0001362800000000, 0.0000000000000000, 0.0012917800000000 ] - [ -0.0001214400000000, -0.0001521000000000, 0.0006715800000000 ] - [ -0.0001214400000000, 0.0001521000000000, 0.0006715800000000 ] - [ 0.0000276600000000, -0.0005684200000000, 0.0017400700000000 ] - [ 0.0000276600000000, 0.0005684200000000, 0.0017400700000000 ] - [ 0.0000433900000000, 0.0000000000000000, 0.0006424600000000 ] - [ 0.0013291800000000, -0.0011991300000000, -0.0015121400000000 ] - [ 0.0013291800000000, 0.0011991300000000, -0.0015121400000000 ] - [ 0.0001707700000000, 0.0000000000000000, -0.0005647700000000 ] - [ 0.0004210700000000, -0.0007596800000000, 0.0014296700000000 ] - [ 0.0004210700000000, 0.0007596800000000, 0.0014296700000000 ] - [ 0.0002349900000000, 0.0000000000000000, 0.0005730500000000 ] - [ 0.0048661300000000, 0.0024124800000000, 0.0007180100000000 ] - [ 0.0048661300000000, -0.0024124800000000, 0.0007180100000000 ] - [ 0.0002937000000000, 0.0000000000000000, -0.0001946900000000 ] - [ -0.0032638100000000, 0.0004131700000000, 0.0021810900000000 ] - [ -0.0032638100000000, -0.0004131700000000, 0.0021810900000000 ] - [ -0.0002878700000000, 0.0000000000000000, 0.0001959700000000 ] - [ -0.0000227500000000, 0.0000000000000000, -0.0009489900000000 ] - [ -0.0000101800000000, 0.0001618800000000, -0.0002931000000000 ] - [ -0.0000101800000000, -0.0001618800000000, -0.0002931000000000 ] - [ 0.0019185700000000, 0.0000000000000000, 0.0136037000000000 ] - [ 0.0003334600000000, 0.0005854100000000, 0.0012246200000000 ] - [ 0.0003334600000000, -0.0005854100000000, 0.0012246200000000 ] - [ 0.0001216200000000, 0.0000551000000000, 0.0001057600000000 ] - [ 0.0001216200000000, -0.0000551000000000, 0.0001057600000000 ] - [ 0.0000583700000000, 0.0000000000000000, 0.0001229300000000 ] - [ -0.0010045100000000, 0.0036405900000000, 0.0023178300000000 ] - [ -0.0010045100000000, -0.0036405900000000, 0.0023178300000000 ] - [ -0.0000323900000000, 0.0000000000000000, -0.0001815200000000 ] - [ 0.0037658100000000, 0.0000000000000000, 0.0027103500000000 ] - [ 0.0003708300000000, 0.0000847100000000, 0.0004767100000000 ] - [ 0.0003708300000000, -0.0000847100000000, 0.0004767100000000 ] - [ -0.0040588200000000, 0.0000000000000000, 0.0031009300000000 ] - [ -0.0004994300000000, 0.0001059900000000, 0.0002107300000000 ] - [ -0.0004994300000000, -0.0001059900000000, 0.0002107300000000 ] - [ 0.0031127800000000, 0.0000000000000000, -0.0022898000000000 ] - [ 0.0008096200000000, -0.0002046100000000, -0.0003205100000000 ] - [ 0.0008096200000000, 0.0002046100000000, -0.0003205100000000 ] - [ -0.0008084300000000, -0.0005531600000000, 0.0037238500000000 ] - [ -0.0008084300000000, 0.0005531600000000, 0.0037238500000000 ] - [ -0.0000949000000000, 0.0000000000000000, 0.0003750800000000 ] - [ -0.0016548100000000, -0.0000731200000000, -0.0004792200000000 ] - [ -0.0016548100000000, 0.0000731200000000, -0.0004792200000000 ] - [ -0.0005712900000000, 0.0000000000000000, -0.0001274600000000 ] - [ 0.0003664600000000, 0.0000000000000000, 0.0012165400000000 ] - [ 0.0000631300000000, -0.0002641700000000, 0.0006728000000000 ] - [ 0.0000631300000000, 0.0002641700000000, 0.0006728000000000 ] - [ -0.0017010700000000, -0.0025664600000000, -0.0016418800000000 ] - [ -0.0017010700000000, 0.0025664600000000, -0.0016418800000000 ] - [ -0.0003327800000000, 0.0000000000000000, 0.0000223300000000 ] - [ 0.0002972100000000, -0.0007900900000000, 0.0011704800000000 ] - [ 0.0002972100000000, 0.0007900900000000, 0.0011704800000000 ] - [ -0.0003007200000000, 0.0000000000000000, 0.0001606600000000 ] - [ -0.0018909900000000, 0.0000000000000000, -0.0023323300000000 ] - [ 0.0000009900000000, -0.0001932400000000, -0.0004951100000000 ] - [ 0.0000009900000000, 0.0001932400000000, -0.0004951100000000 ] - [ 0.0006653700000000, -0.0001384500000000, -0.0016997000000000 ] - [ 0.0006653700000000, 0.0001384500000000, -0.0016997000000000 ] - [ 0.0000403900000000, 0.0000000000000000, -0.0002804800000000 ] - [ -0.0024771900000000, 0.0000000000000000, 0.0078478300000000 ] - [ 0.0003645200000000, -0.0010931800000000, -0.0002086500000000 ] - [ 0.0003645200000000, 0.0010931800000000, -0.0002086500000000 ] - [ -0.0003775000000000, 0.0000000000000000, -0.0063268200000000 ] - [ 0.0000009700000000, -0.0002271200000000, -0.0013528300000000 ] - [ 0.0000009700000000, 0.0002271200000000, -0.0013528300000000 ] - [ -0.0031251300000000, 0.0000000000000000, -0.0026164700000000 ] - [ 0.0002128600000000, -0.0007475900000000, -0.0002831500000000 ] - [ 0.0002128600000000, 0.0007475900000000, -0.0002831500000000 ] - [ 0.0008964900000000, 0.0000239100000000, 0.0003994700000000 ] - [ 0.0008964900000000, -0.0000239100000000, 0.0003994700000000 ] - [ -0.0001794000000000, 0.0000000000000000, 0.0000506200000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0028021900000000, 0.0023797000000000, 0.0003649700000000 ] - [ 0.0028021900000000, -0.0023797000000000, 0.0003649700000000 ] - [ 0.0003047000000000, 0.0000000000000000, 0.0004577300000000 ] - [ -0.0006657300000000, 0.0000000000000000, 0.0016408300000000 ] - [ -0.0002566500000000, 0.0002166000000000, 0.0006220400000000 ] - [ -0.0002566500000000, -0.0002166000000000, 0.0006220400000000 ] - [ -0.0074803000000000, 0.0000000000000000, 0.0314402100000000 ] - [ -0.0001295500000000, -0.0000997300000000, 0.0016591500000000 ] - [ -0.0001295500000000, 0.0000997300000000, 0.0016591500000000 ] - [ 0.0010489500000000, 0.0000000000000000, -0.0047126100000000 ] - [ 0.0000595500000000, 0.0005165500000000, -0.0009145800000000 ] - [ 0.0000595500000000, -0.0005165500000000, -0.0009145800000000 ] - [ -0.0000430800000000, 0.0000000000000000, -0.0012076800000000 ] - [ -0.0001127600000000, 0.0001427500000000, -0.0006204600000000 ] - [ -0.0001127600000000, -0.0001427500000000, -0.0006204600000000 ] - [ 0.0002033400000000, 0.0005573400000000, -0.0017915500000000 ] - [ 0.0002033400000000, -0.0005573400000000, -0.0017915500000000 ] - [ 0.0001347400000000, 0.0000000000000000, -0.0007229200000000 ] - [ -0.0010968000000000, 0.0011914400000000, 0.0015490200000000 ] - [ -0.0010968000000000, -0.0011914400000000, 0.0015490200000000 ] - [ 0.0000097500000000, 0.0000000000000000, 0.0006431000000000 ] - [ -0.0001130300000000, 0.0007167200000000, -0.0013308100000000 ] - [ -0.0001130300000000, -0.0007167200000000, -0.0013308100000000 ] - [ 0.0000747100000000, 0.0000000000000000, -0.0004815100000000 ] - [ -0.0049734900000000, -0.0024424100000000, -0.0005463700000000 ] - [ -0.0049734900000000, 0.0024424100000000, -0.0005463700000000 ] - [ -0.0003512600000000, 0.0000000000000000, 0.0003225700000000 ] - [ 0.0031957000000000, -0.0004253000000000, -0.0022889500000000 ] - [ 0.0031957000000000, 0.0004253000000000, -0.0022889500000000 ] - [ 0.0002337600000000, 0.0000000000000000, -0.0003163400000000 ] - [ 0.0000844900000000, 0.0000000000000000, 0.0008219000000000 ] - [ 0.0000662500000000, -0.0001627300000000, 0.0001662100000000 ] - [ 0.0000662500000000, 0.0001627300000000, 0.0001662100000000 ] - [ -0.0018814300000000, 0.0000000000000000, -0.0133304000000000 ] - [ -0.0002766000000000, -0.0005837800000000, -0.0011013500000000 ] - [ -0.0002766000000000, 0.0005837800000000, -0.0011013500000000 ] - [ -0.0000791000000000, -0.0000565300000000, 0.0002092200000000 ] - [ -0.0000791000000000, 0.0000565300000000, 0.0002092200000000 ] - [ -0.0000131700000000, 0.0000000000000000, 0.0001886700000000 ] - [ 0.0010845200000000, -0.0036851600000000, -0.0026199400000000 ] - [ 0.0010845200000000, 0.0036851600000000, -0.0026199400000000 ] - [ 0.0000793800000000, 0.0000000000000000, -0.0001291600000000 ] - [ -0.0038028800000000, 0.0000000000000000, -0.0023803000000000 ] - [ -0.0004127700000000, -0.0000854100000000, -0.0001658700000000 ] - [ -0.0004127700000000, 0.0000854100000000, -0.0001658700000000 ] - [ 0.0040338100000000, 0.0000000000000000, -0.0034105900000000 ] - [ 0.0004545900000000, -0.0001067700000000, -0.0005216100000000 ] - [ 0.0004545900000000, 0.0001067700000000, -0.0005216100000000 ] - [ -0.0021884000000000, 0.0000000000000000, 0.0023680000000000 ] - [ 0.0001601100000000, 0.0001888100000000, 0.0003941200000000 ] - [ 0.0001601100000000, -0.0001888100000000, 0.0003941200000000 ] - [ 0.0007185600000000, 0.0005164900000000, -0.0040868200000000 ] - [ 0.0007185600000000, -0.0005164900000000, -0.0040868200000000 ] - [ 0.0000129500000000, 0.0000000000000000, -0.0006935700000000 ] - [ 0.0006919300000000, 0.0000597600000000, 0.0003891700000000 ] - [ 0.0006919300000000, -0.0000597600000000, 0.0003891700000000 ] - [ -0.0003628700000000, 0.0000000000000000, 0.0000512500000000 ] - [ -0.0002844000000000, 0.0000000000000000, -0.0008968500000000 ] - [ 0.0000081100000000, 0.0002528300000000, -0.0003434900000000 ] - [ 0.0000081100000000, -0.0002528300000000, -0.0003434900000000 ] - [ 0.0012698900000000, 0.0026315200000000, 0.0019024700000000 ] - [ 0.0012698900000000, -0.0026315200000000, 0.0019024700000000 ] - [ -0.0000986800000000, 0.0000000000000000, 0.0002021300000000 ] - [ -0.0012128700000000, 0.0007216500000000, -0.0011419000000000 ] - [ -0.0012128700000000, -0.0007216500000000, -0.0011419000000000 ] - [ -0.0006360300000000, 0.0000000000000000, -0.0000821100000000 ] - [ 0.0023101500000000, 0.0000000000000000, 0.0020915800000000 ] - [ 0.0004464400000000, 0.0002209200000000, 0.0002266300000000 ] - [ 0.0004464400000000, -0.0002209200000000, 0.0002266300000000 ] - [ -0.0007360500000000, 0.0001332600000000, 0.0020106900000000 ] - [ -0.0007360500000000, -0.0001332600000000, 0.0020106900000000 ] - [ -0.0001223900000000, 0.0000000000000000, 0.0005905300000000 ] - [ 0.0026272400000000, 0.0000000000000000, -0.0069177000000000 ] - [ 0.0000841300000000, 0.0011174100000000, 0.0004798700000000 ] - [ 0.0000841300000000, -0.0011174100000000, 0.0004798700000000 ] - [ 0.0004704600000000, 0.0000000000000000, 0.0060105500000000 ] - [ 0.0000699600000000, 0.0002134500000000, 0.0010283000000000 ] - [ 0.0000699600000000, -0.0002134500000000, 0.0010283000000000 ] - [ 0.0040939900000000, 0.0000000000000000, 0.0026188100000000 ] - [ 0.0007557100000000, 0.0007293500000000, 0.0002053800000000 ] - [ 0.0007557100000000, -0.0007293500000000, 0.0002053800000000 ] - [ -0.0013393500000000, 0.0000044500000000, -0.0006748700000000 ] - [ -0.0013393500000000, -0.0000044500000000, -0.0006748700000000 ] - [ -0.0002524000000000, 0.0000000000000000, -0.0002834200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001003600000000, 0.0000000000000000, -0.0010801200000000 ] - [ -0.0002391100000000, -0.0001733900000000, -0.0000434100000000 ] - [ -0.0002391100000000, 0.0001733900000000, -0.0000434100000000 ] - [ 0.0019552100000000, -0.0056053100000000, -0.0067939500000000 ] - [ -0.0003134500000000, 0.0000000000000000, -0.0003158700000000 ] - [ 0.0019552100000000, 0.0056053100000000, -0.0067939500000000 ] - [ -0.0001306700000000, 0.0025067600000000, 0.0048985700000000 ] - [ -0.0003213600000000, 0.0000000000000000, 0.0002946600000000 ] - [ -0.0001306700000000, -0.0025067600000000, 0.0048985700000000 ] - [ 0.0056647700000000, 0.0051292200000000, -0.0025640600000000 ] - [ 0.0003525800000000, 0.0000000000000000, -0.0002256400000000 ] - [ 0.0056647700000000, -0.0051292200000000, -0.0025640600000000 ] - [ 0.0046084800000000, -0.0047746300000000, 0.0032550200000000 ] - [ 0.0003285100000000, 0.0000000000000000, 0.0002873400000000 ] - [ 0.0046084800000000, 0.0047746300000000, 0.0032550200000000 ] - [ -0.0088615600000000, 0.0000000000000000, -0.0019238600000000 ] - [ -0.0013219700000000, 0.0003651100000000, -0.0003388800000000 ] - [ -0.0013219700000000, -0.0003651100000000, -0.0003388800000000 ] - [ 0.0016786700000000, 0.0000000000000000, -0.0000102700000000 ] - [ 0.0006790700000000, -0.0000735300000000, -0.0000013800000000 ] - [ 0.0006790700000000, 0.0000735300000000, -0.0000013800000000 ] - [ 0.0028904900000000, 0.0000000000000000, -0.0008943300000000 ] - [ 0.0009862600000000, 0.0002286700000000, -0.0000841300000000 ] - [ 0.0009862600000000, -0.0002286700000000, -0.0000841300000000 ] - [ -0.4662740200000000, 0.0000000000000000, 0.0646823700000000 ] - [ -0.0073870100000000, 0.0000689300000000, 0.0005348400000000 ] - [ -0.0073870100000000, -0.0000689300000000, 0.0005348400000000 ] - [ 0.0208016700000000, 0.0000000000000000, -0.0004531600000000 ] - [ 0.0033111500000000, 0.0000179400000000, 0.0000553800000000 ] - [ 0.0033111500000000, -0.0000179400000000, 0.0000553800000000 ] - [ 0.0008233400000000, -0.0001905800000000, 0.0006180600000000 ] - [ 0.0001774600000000, 0.0000000000000000, -0.0001599100000000 ] - [ 0.0008233400000000, 0.0001905800000000, 0.0006180600000000 ] - [ -0.0008937400000000, -0.0002226200000000, -0.0033970800000000 ] - [ -0.0001352300000000, 0.0000000000000000, -0.0006218900000000 ] - [ -0.0008937400000000, 0.0002226200000000, -0.0033970800000000 ] - [ 0.0434849000000000, 0.0000000000000000, -0.0093505500000000 ] - [ 0.0008790400000000, -0.0008857600000000, -0.0004482500000000 ] - [ 0.0008790400000000, 0.0008857600000000, -0.0004482500000000 ] - [ 0.0370030900000000, 0.0000000000000000, 0.0183934300000000 ] - [ 0.0007865300000000, 0.0007417800000000, 0.0005143700000000 ] - [ 0.0007865300000000, -0.0007417800000000, 0.0005143700000000 ] - [ 0.0014790300000000, 0.0000187600000000, 0.0008572900000000 ] - [ 0.0004073300000000, 0.0000000000000000, 0.0003595300000000 ] - [ 0.0014790300000000, -0.0000187600000000, 0.0008572900000000 ] - [ -0.0017798500000000, 0.0001660800000000, 0.0004733200000000 ] - [ -0.0004769200000000, 0.0000000000000000, 0.0000481700000000 ] - [ -0.0017798500000000, -0.0001660800000000, 0.0004733200000000 ] - [ 0.0018513200000000, 0.0007400300000000, -0.0018064100000000 ] - [ 0.0008258300000000, 0.0000000000000000, -0.0001643600000000 ] - [ 0.0018513200000000, -0.0007400300000000, -0.0018064100000000 ] - [ 0.0620917600000000, 0.0000000000000000, -0.0075234900000000 ] - [ 0.0019914400000000, 0.0002562800000000, -0.0004381400000000 ] - [ 0.0019914400000000, -0.0002562800000000, -0.0004381400000000 ] - [ 0.1301964500000000, 0.0000000000000000, 0.0491777300000000 ] - [ 0.0020621000000000, 0.0035022800000000, 0.0011552000000000 ] - [ 0.0020621000000000, -0.0035022800000000, 0.0011552000000000 ] - [ -0.0000261500000000, -0.0000021100000000, 0.0001348500000000 ] - [ 0.0000149500000000, 0.0000000000000000, 0.0002969300000000 ] - [ -0.0000261500000000, 0.0000021100000000, 0.0001348500000000 ] - [ 0.2155404200000000, 0.0000000000000000, -0.1101767900000000 ] - [ 0.0024231600000000, -0.0037803600000000, -0.0011785900000000 ] - [ 0.0024231600000000, 0.0037803600000000, -0.0011785900000000 ] - [ -0.0269770400000000, 0.0000000000000000, -0.0093084300000000 ] - [ -0.0023932800000000, -0.0010282700000000, 0.0001025800000000 ] - [ -0.0023932800000000, 0.0010282700000000, 0.0001025800000000 ] - [ -0.0013858900000000, 0.0003856600000000, -0.0010865400000000 ] - [ -0.0001968200000000, 0.0000000000000000, -0.0002290100000000 ] - [ -0.0013858900000000, -0.0003856600000000, -0.0010865400000000 ] - [ -0.0106481400000000, 0.0000000000000000, 0.0002997800000000 ] - [ -0.0018918700000000, -0.0000467600000000, 0.0001133800000000 ] - [ -0.0018918700000000, 0.0000467600000000, 0.0001133800000000 ] - [ 0.0021877300000000, 0.0003176400000000, 0.0010854200000000 ] - [ 0.0007006800000000, 0.0000000000000000, 0.0002380600000000 ] - [ 0.0021877300000000, -0.0003176400000000, 0.0010854200000000 ] - [ -0.0003443700000000, -0.0018165000000000, 0.0042997000000000 ] - [ 0.0000246000000000, 0.0000000000000000, 0.0003710500000000 ] - [ -0.0003443700000000, 0.0018165000000000, 0.0042997000000000 ] - [ -0.0009834600000000, -0.0000007900000000, 0.0003974300000000 ] - [ 0.0001064700000000, 0.0000000000000000, -0.0000122500000000 ] - [ -0.0009834600000000, 0.0000007900000000, 0.0003974300000000 ] - [ -0.0239241300000000, 0.0000000000000000, 0.0079064500000000 ] - [ -0.0022100100000000, 0.0010669500000000, -0.0002673700000000 ] - [ -0.0022100100000000, -0.0010669500000000, -0.0002673700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002052300000000, 0.0000000000000000, 0.0009979700000000 ] - [ 0.0005449800000000, 0.0001896700000000, -0.0000560300000000 ] - [ 0.0005449800000000, -0.0001896700000000, -0.0000560300000000 ] - [ -0.0022306900000000, 0.0056445600000000, 0.0069332400000000 ] - [ 0.0000192900000000, 0.0000000000000000, 0.0004125600000000 ] - [ -0.0022306900000000, -0.0056445600000000, 0.0069332400000000 ] - [ -0.0001196500000000, -0.0024800700000000, -0.0049382200000000 ] - [ 0.0000717900000000, 0.0000000000000000, -0.0003484500000000 ] - [ -0.0001196500000000, 0.0024800700000000, -0.0049382200000000 ] - [ -0.0059341600000000, -0.0050974300000000, 0.0024293600000000 ] - [ -0.0006583100000000, 0.0000000000000000, 0.0001269600000000 ] - [ -0.0059341600000000, 0.0050974300000000, 0.0024293600000000 ] - [ -0.0048311100000000, 0.0047802000000000, -0.0032054200000000 ] - [ -0.0005642000000000, 0.0000000000000000, -0.0002352500000000 ] - [ -0.0048311100000000, -0.0047802000000000, -0.0032054200000000 ] - [ 0.0090853800000000, 0.0000000000000000, 0.0018776100000000 ] - [ 0.0015321100000000, -0.0003605000000000, 0.0002711300000000 ] - [ 0.0015321100000000, 0.0003605000000000, 0.0002711300000000 ] - [ -0.0014276400000000, 0.0000000000000000, 0.0000956100000000 ] - [ -0.0004642200000000, 0.0000818000000000, 0.0000746600000000 ] - [ -0.0004642200000000, -0.0000818000000000, 0.0000746600000000 ] - [ -0.0025888600000000, 0.0000000000000000, 0.0009890700000000 ] - [ -0.0006828100000000, -0.0002068000000000, 0.0001771100000000 ] - [ -0.0006828100000000, 0.0002068000000000, 0.0001771100000000 ] - [ 0.4638930100000000, 0.0000000000000000, -0.0475771500000000 ] - [ 0.0073258700000000, -0.0000959100000000, -0.0003807800000000 ] - [ 0.0073258700000000, 0.0000959100000000, -0.0003807800000000 ] - [ -0.0208073700000000, 0.0000000000000000, 0.0001726900000000 ] - [ -0.0033610700000000, -0.0000117900000000, -0.0001823500000000 ] - [ -0.0033610700000000, 0.0000117900000000, -0.0001823500000000 ] - [ -0.0007665600000000, 0.0001887600000000, -0.0007430400000000 ] - [ -0.0001206200000000, 0.0000000000000000, 0.0000336700000000 ] - [ -0.0007665600000000, -0.0001887600000000, -0.0007430400000000 ] - [ 0.0009276900000000, 0.0002230300000000, 0.0035117700000000 ] - [ 0.0001838100000000, 0.0000000000000000, 0.0007463800000000 ] - [ 0.0009276900000000, -0.0002230300000000, 0.0035117700000000 ] - [ -0.0443119100000000, 0.0000000000000000, 0.0096417000000000 ] - [ -0.0008239500000000, 0.0008878400000000, 0.0007550100000000 ] - [ -0.0008239500000000, -0.0008878400000000, 0.0007550100000000 ] - [ -0.0364289200000000, 0.0000000000000000, -0.0184580800000000 ] - [ -0.0007519900000000, -0.0007380800000000, -0.0008305100000000 ] - [ -0.0007519900000000, 0.0007380800000000, -0.0008305100000000 ] - [ -0.0015200200000000, -0.0000189000000000, -0.0005436600000000 ] - [ -0.0004512000000000, 0.0000000000000000, -0.0000481200000000 ] - [ -0.0015200200000000, 0.0000189000000000, -0.0005436600000000 ] - [ 0.0017385600000000, -0.0001670300000000, -0.0007894500000000 ] - [ 0.0004333100000000, 0.0000000000000000, -0.0003605500000000 ] - [ 0.0017385600000000, 0.0001670300000000, -0.0007894500000000 ] - [ -0.0009127900000000, -0.0007474500000000, 0.0018656900000000 ] - [ 0.0001293500000000, 0.0000000000000000, 0.0002221100000000 ] - [ -0.0009127900000000, 0.0007474500000000, 0.0018656900000000 ] - [ -0.0620700200000000, 0.0000000000000000, 0.0052415100000000 ] - [ -0.0020662900000000, -0.0002253500000000, 0.0000950000000000 ] - [ -0.0020662900000000, 0.0002253500000000, 0.0000950000000000 ] - [ -0.1402245000000000, 0.0000000000000000, -0.0555367500000000 ] - [ -0.0030173200000000, -0.0034938700000000, -0.0012188000000000 ] - [ -0.0030173200000000, 0.0034938700000000, -0.0012188000000000 ] - [ 0.0000898100000000, -0.0000032800000000, 0.0001985000000000 ] - [ 0.0000517100000000, 0.0000000000000000, 0.0000437100000000 ] - [ 0.0000898100000000, 0.0000032800000000, 0.0001985000000000 ] - [ -0.2043005500000000, 0.0000000000000000, 0.1015696900000000 ] - [ -0.0028554300000000, 0.0037615700000000, 0.0014307700000000 ] - [ -0.0028554300000000, -0.0037615700000000, 0.0014307700000000 ] - [ 0.0258475600000000, 0.0000000000000000, 0.0092780600000000 ] - [ 0.0014556100000000, 0.0010250000000000, -0.0000375100000000 ] - [ 0.0014556100000000, -0.0010250000000000, -0.0000375100000000 ] - [ 0.0018319100000000, -0.0003717200000000, 0.0008288500000000 ] - [ 0.0006555100000000, 0.0000000000000000, -0.0000478800000000 ] - [ 0.0018319100000000, 0.0003717200000000, 0.0008288500000000 ] - [ 0.0105549800000000, 0.0000000000000000, 0.0001222400000000 ] - [ 0.0018141200000000, 0.0000466400000000, 0.0002213500000000 ] - [ 0.0018141200000000, -0.0000466400000000, 0.0002213500000000 ] - [ -0.0017221700000000, -0.0002971500000000, -0.0008079200000000 ] - [ -0.0002395700000000, 0.0000000000000000, 0.0000455000000000 ] - [ -0.0017221700000000, 0.0002971500000000, -0.0008079200000000 ] - [ 0.0004251400000000, 0.0018087900000000, -0.0046193300000000 ] - [ 0.0000477200000000, 0.0000000000000000, -0.0007076000000000 ] - [ 0.0004251400000000, -0.0018087900000000, -0.0046193300000000 ] - [ 0.0019312400000000, -0.0000108300000000, -0.0004643100000000 ] - [ 0.0008557500000000, 0.0000000000000000, -0.0000527500000000 ] - [ 0.0019312400000000, 0.0000108300000000, -0.0004643100000000 ] - [ 0.0235457500000000, 0.0000000000000000, -0.0082126600000000 ] - [ 0.0017499500000000, -0.0010893700000000, 0.0000090000000000 ] - [ 0.0017499500000000, 0.0010893700000000, 0.0000090000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001486700000000, 0.0004556200000000, -0.0000358300000000 ] - [ 0.0001203900000000, -0.0000472300000000, 0.0002471800000000 ] - [ 0.0001807200000000, -0.0000591600000000, -0.0003305600000000 ] - [ -0.0040449800000000, 0.0019367800000000, 0.0039087800000000 ] - [ -0.0001572400000000, 0.0006963500000000, 0.0000518200000000 ] - [ 0.0036678300000000, 0.0019635100000000, -0.0037649000000000 ] - [ 0.0012958300000000, 0.0005708600000000, 0.0023984500000000 ] - [ -0.0001179000000000, 0.0006094100000000, -0.0000236800000000 ] - [ -0.0014775100000000, 0.0005909800000000, -0.0024399600000000 ] - [ 0.0017204700000000, 0.0004413800000000, -0.0010586800000000 ] - [ -0.0001459100000000, 0.0005659400000000, -0.0000515100000000 ] - [ -0.0019947500000000, 0.0004790900000000, 0.0009496700000000 ] - [ -0.0009010600000000, -0.0002262400000000, -0.0003813000000000 ] - [ -0.0001225500000000, 0.0004970600000000, 0.0000216500000000 ] - [ 0.0006801500000000, -0.0001947500000000, 0.0004412300000000 ] - [ 0.0001146700000000, -0.0014555000000000, -0.0000130900000000 ] - [ 0.0002073700000000, 0.0002769200000000, -0.0006172900000000 ] - [ 0.0000019300000000, 0.0002789700000000, 0.0005363700000000 ] - [ 0.0001230700000000, -0.0001170500000000, 0.0000239200000000 ] - [ 0.0001210300000000, 0.0000542600000000, 0.0001927800000000 ] - [ 0.0000947300000000, 0.0000563300000000, -0.0001169900000000 ] - [ 0.0001509200000000, 0.0000054200000000, 0.0000541300000000 ] - [ 0.0001685300000000, 0.0000241900000000, -0.0000377700000000 ] - [ 0.0001373500000000, 0.0000110200000000, 0.0001296100000000 ] - [ 0.0002979300000000, -0.1634568600000000, 0.0001709900000000 ] - [ -0.0001138600000000, 0.0026665700000000, 0.0003184300000000 ] - [ 0.0000506300000000, 0.0026479900000000, -0.0002037400000000 ] - [ -0.0000239600000000, -0.0000032200000000, -0.0000592300000000 ] - [ -0.0000423800000000, 0.0000202300000000, -0.0005699300000000 ] - [ -0.0000112400000000, 0.0000235700000000, 0.0004364800000000 ] - [ -0.0001620300000000, 0.0000171300000000, -0.0001006400000000 ] - [ 0.0000254100000000, -0.0000112600000000, -0.0000597400000000 ] - [ 0.0002175500000000, 0.0000183800000000, -0.0000181400000000 ] - [ -0.0001947200000000, 0.0000795600000000, -0.0000176700000000 ] - [ 0.0000299900000000, -0.0000340800000000, 0.0000609400000000 ] - [ 0.0002495600000000, 0.0000797500000000, 0.0001412800000000 ] - [ 0.0000574200000000, 0.0010276200000000, 0.0001340400000000 ] - [ -0.0008748900000000, 0.0000907500000000, 0.0006951600000000 ] - [ 0.0008968500000000, 0.0000927400000000, -0.0003696100000000 ] - [ -0.0000160000000000, -0.0001111900000000, -0.0001744600000000 ] - [ 0.0009336300000000, 0.0000735900000000, 0.0004047300000000 ] - [ -0.0008639000000000, 0.0000753800000000, -0.0006999600000000 ] - [ 0.0000059600000000, 0.0000019800000000, 0.0001617300000000 ] - [ -0.0000217600000000, 0.0000013900000000, 0.0001555400000000 ] - [ -0.0000497900000000, 0.0000029500000000, 0.0001502300000000 ] - [ 0.0001220700000000, 0.0000011300000000, -0.0002826900000000 ] - [ -0.0000226400000000, 0.0000142900000000, -0.0001550000000000 ] - [ -0.0001680200000000, 0.0000030700000000, -0.0000281800000000 ] - [ 0.0005609200000000, 0.0000924800000000, 0.0002091600000000 ] - [ 0.0004821100000000, -0.0001482300000000, 0.0000348500000000 ] - [ 0.0003853500000000, 0.0000911600000000, -0.0001456100000000 ] - [ 0.0000032500000000, 0.0567946300000000, -0.0009561400000000 ] - [ -0.0000027900000000, -0.0011982400000000, -0.0010995400000000 ] - [ -0.0000720700000000, -0.0011916900000000, 0.0007694500000000 ] - [ -0.0001390600000000, 0.0488165300000000, 0.0001626000000000 ] - [ 0.0004167700000000, -0.0011676000000000, -0.0000503500000000 ] - [ -0.0013439500000000, -0.0011698300000000, -0.0000186900000000 ] - [ -0.0000517400000000, 0.0001717700000000, 0.0002021000000000 ] - [ 0.0000368200000000, -0.0001698200000000, 0.0001611900000000 ] - [ 0.0001270300000000, 0.0001661300000000, 0.0001184900000000 ] - [ -0.0008958900000000, 0.0523269700000000, 0.0005377500000000 ] - [ -0.0011129800000000, -0.0014033500000000, 0.0001865600000000 ] - [ 0.0006531200000000, -0.0013772300000000, 0.0000642600000000 ] - [ -0.0004569300000000, -0.0004986400000000, 0.0000587400000000 ] - [ -0.0010807100000000, -0.0001041600000000, -0.0002313100000000 ] - [ 0.0001168000000000, -0.0001187100000000, 0.0002942800000000 ] - [ 0.0002323800000000, 0.0000331600000000, -0.0001431500000000 ] - [ 0.0002278200000000, -0.0000423700000000, -0.0001360700000000 ] - [ 0.0002115900000000, 0.0000127800000000, -0.0001122200000000 ] - [ -0.0000367200000000, -0.0005372600000000, 0.0001607000000000 ] - [ -0.0000311200000000, 0.0000447800000000, 0.0005194300000000 ] - [ -0.0000461600000000, 0.0000297300000000, -0.0001888400000000 ] - [ 0.0003942400000000, 0.0002436900000000, 0.0004579500000000 ] - [ 0.0002242000000000, -0.0001306700000000, 0.0001333800000000 ] - [ 0.0000507500000000, 0.0002177000000000, -0.0002039400000000 ] - [ 0.0000207500000000, 0.0001861600000000, -0.0001325200000000 ] - [ 0.0000334300000000, -0.0001863200000000, -0.0001604200000000 ] - [ 0.0000554300000000, 0.0001783200000000, -0.0001915500000000 ] - [ 0.0005083900000000, 0.0000160800000000, -0.0000819300000000 ] - [ 0.0004803000000000, -0.0000592100000000, -0.0000359800000000 ] - [ 0.0004372000000000, 0.0000196200000000, 0.0000128000000000 ] - [ -0.0002511400000000, -0.0003383200000000, -0.0001107300000000 ] - [ 0.0003153000000000, -0.0001708500000000, -0.0003606900000000 ] - [ -0.0007462200000000, -0.0001648200000000, 0.0001013900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020268300000000, 0.0000000000000000, 0.0097067100000000 ] - [ -0.0001614300000000, 0.0013837500000000, 0.0011689500000000 ] - [ -0.0001614300000000, -0.0013837500000000, 0.0011689500000000 ] - [ -0.0087444500000000, 0.0057048900000000, -0.0022379200000000 ] - [ -0.0009270400000000, 0.0000000000000000, -0.0004853800000000 ] - [ -0.0087444500000000, -0.0057048900000000, -0.0022379200000000 ] - [ 0.0077377300000000, 0.0056447200000000, 0.0005956000000000 ] - [ 0.0006826000000000, 0.0000000000000000, -0.0002905300000000 ] - [ 0.0077377300000000, -0.0056447200000000, 0.0005956000000000 ] - [ -0.0029728900000000, -0.0034190900000000, 0.0009188300000000 ] - [ -0.0001285500000000, 0.0000000000000000, 0.0000090200000000 ] - [ -0.0029728900000000, 0.0034190900000000, 0.0009188300000000 ] - [ 0.0024175100000000, -0.0030752000000000, 0.0022769900000000 ] - [ -0.0001331800000000, 0.0000000000000000, 0.0002853800000000 ] - [ 0.0024175100000000, 0.0030752000000000, 0.0022769900000000 ] - [ -0.0015388400000000, 0.0000000000000000, 0.0133671400000000 ] - [ 0.0000520100000000, -0.0012209000000000, 0.0011335100000000 ] - [ 0.0000520100000000, 0.0012209000000000, 0.0011335100000000 ] - [ -0.0009767900000000, 0.0000000000000000, -0.0008544900000000 ] - [ -0.0001722400000000, 0.0001932700000000, -0.0001963300000000 ] - [ -0.0001722400000000, -0.0001932700000000, -0.0001963300000000 ] - [ -0.0002152500000000, 0.0000000000000000, 0.0018913900000000 ] - [ 0.0000483400000000, -0.0002808000000000, 0.0006445500000000 ] - [ 0.0000483400000000, 0.0002808000000000, 0.0006445500000000 ] - [ 0.0560364200000000, 0.0000000000000000, -0.5254397300000000 ] - [ 0.0004299800000000, -0.0002769900000000, -0.0087224900000000 ] - [ 0.0004299800000000, 0.0002769900000000, -0.0087224900000000 ] - [ 0.0002842900000000, 0.0000000000000000, -0.0006220900000000 ] - [ -0.0001475500000000, -0.0005020200000000, -0.0016886100000000 ] - [ -0.0001475500000000, 0.0005020200000000, -0.0016886100000000 ] - [ 0.0007047800000000, -0.0000421300000000, 0.0045121800000000 ] - [ -0.0000685800000000, 0.0000000000000000, 0.0010391300000000 ] - [ 0.0007047800000000, 0.0000421300000000, 0.0045121800000000 ] - [ 0.0034907700000000, 0.0000794500000000, 0.0052110600000000 ] - [ 0.0007137800000000, 0.0000000000000000, 0.0013225500000000 ] - [ 0.0034907700000000, -0.0000794500000000, 0.0052110600000000 ] - [ 0.0062276700000000, 0.0000000000000000, -0.0261410800000000 ] - [ 0.0003904400000000, -0.0001111400000000, -0.0008500600000000 ] - [ 0.0003904400000000, 0.0001111400000000, -0.0008500600000000 ] - [ -0.0130144100000000, 0.0000000000000000, -0.0248075600000000 ] - [ -0.0002810800000000, -0.0000806000000000, -0.0011313200000000 ] - [ -0.0002810800000000, 0.0000806000000000, -0.0011313200000000 ] - [ 0.0004530800000000, -0.0000402800000000, 0.0008832800000000 ] - [ 0.0001217600000000, 0.0000000000000000, 0.0003876600000000 ] - [ 0.0004530800000000, 0.0000402800000000, 0.0008832800000000 ] - [ -0.0022785800000000, 0.0000461700000000, 0.0021103400000000 ] - [ -0.0004107800000000, 0.0000000000000000, 0.0002923600000000 ] - [ -0.0022785800000000, -0.0000461700000000, 0.0021103400000000 ] - [ 0.0004363700000000, 0.0007268500000000, -0.0038398400000000 ] - [ 0.0005466100000000, 0.0000000000000000, -0.0006536400000000 ] - [ 0.0004363700000000, -0.0007268500000000, -0.0038398400000000 ] - [ -0.0109428900000000, 0.0000000000000000, 0.3014144700000000 ] - [ -0.0001445100000000, -0.0051363100000000, 0.0044213500000000 ] - [ -0.0001445100000000, 0.0051363100000000, 0.0044213500000000 ] - [ 0.0538641100000000, 0.0000000000000000, 0.1037892800000000 ] - [ 0.0003808200000000, 0.0021265200000000, 0.0026059000000000 ] - [ 0.0003808200000000, -0.0021265200000000, 0.0026059000000000 ] - [ 0.0019979400000000, -0.0015526500000000, -0.0043511800000000 ] - [ 0.0003539300000000, 0.0000000000000000, -0.0005818100000000 ] - [ 0.0019979400000000, 0.0015526500000000, -0.0043511800000000 ] - [ -0.0929199800000000, 0.0000000000000000, 0.1262889100000000 ] - [ -0.0013280300000000, 0.0024669000000000, 0.0030413400000000 ] - [ -0.0013280300000000, -0.0024669000000000, 0.0030413400000000 ] - [ 0.0091511800000000, 0.0000000000000000, 0.0174367300000000 ] - [ -0.0008729500000000, 0.0000801800000000, 0.0013273000000000 ] - [ -0.0008729500000000, -0.0000801800000000, 0.0013273000000000 ] - [ 0.0006913600000000, 0.0004213200000000, -0.0027843800000000 ] - [ 0.0004262500000000, 0.0000000000000000, -0.0008237600000000 ] - [ 0.0006913600000000, -0.0004213200000000, -0.0027843800000000 ] - [ 0.0002559200000000, 0.0000000000000000, 0.0009396800000000 ] - [ 0.0000642000000000, 0.0009914800000000, 0.0011037200000000 ] - [ 0.0000642000000000, -0.0009914800000000, 0.0011037200000000 ] - [ -0.0017517800000000, -0.0019870700000000, -0.0058094100000000 ] - [ -0.0001797400000000, 0.0000000000000000, -0.0008317600000000 ] - [ -0.0017517800000000, 0.0019870700000000, -0.0058094100000000 ] - [ -0.0001474400000000, 0.0012377800000000, -0.0053619000000000 ] - [ -0.0001165500000000, 0.0000000000000000, -0.0012018900000000 ] - [ -0.0001474400000000, -0.0012377800000000, -0.0053619000000000 ] - [ -0.0005034200000000, -0.0001189000000000, -0.0015746200000000 ] - [ 0.0003098800000000, 0.0000000000000000, -0.0004063600000000 ] - [ -0.0005034200000000, 0.0001189000000000, -0.0015746200000000 ] - [ -0.0057863000000000, 0.0000000000000000, 0.0155017300000000 ] - [ 0.0004167000000000, -0.0000425600000000, 0.0013271100000000 ] - [ 0.0004167000000000, 0.0000425600000000, 0.0013271100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0023100200000000, 0.0000000000000000, -0.0096761800000000 ] - [ 0.0004648100000000, -0.0013559300000000, -0.0012630000000000 ] - [ 0.0004648100000000, 0.0013559300000000, -0.0012630000000000 ] - [ 0.0083971400000000, -0.0056645800000000, 0.0022899800000000 ] - [ 0.0006237300000000, 0.0000000000000000, 0.0005757300000000 ] - [ 0.0083971400000000, 0.0056645800000000, 0.0022899800000000 ] - [ -0.0078943800000000, -0.0055797000000000, -0.0006632800000000 ] - [ -0.0009230300000000, 0.0000000000000000, 0.0002319400000000 ] - [ -0.0078943800000000, 0.0055797000000000, -0.0006632800000000 ] - [ 0.0026708700000000, 0.0034055900000000, -0.0010008100000000 ] - [ -0.0001778700000000, 0.0000000000000000, -0.0001022100000000 ] - [ 0.0026708700000000, -0.0034055900000000, -0.0010008100000000 ] - [ -0.0026264000000000, 0.0030612700000000, -0.0021955700000000 ] - [ -0.0001004100000000, 0.0000000000000000, -0.0002300000000000 ] - [ -0.0026264000000000, -0.0030612700000000, -0.0021955700000000 ] - [ 0.0017978100000000, 0.0000000000000000, -0.0135692600000000 ] - [ 0.0001576900000000, 0.0012292400000000, -0.0011924700000000 ] - [ 0.0001576900000000, -0.0012292400000000, -0.0011924700000000 ] - [ 0.0012127700000000, 0.0000000000000000, 0.0009148300000000 ] - [ 0.0003821700000000, -0.0001839500000000, 0.0002622500000000 ] - [ 0.0003821700000000, 0.0001839500000000, 0.0002622500000000 ] - [ 0.0005207100000000, 0.0000000000000000, -0.0017826300000000 ] - [ 0.0002580800000000, 0.0003024200000000, -0.0005463200000000 ] - [ 0.0002580800000000, -0.0003024200000000, -0.0005463200000000 ] - [ -0.0562079900000000, 0.0000000000000000, 0.5069476500000000 ] - [ -0.0004839600000000, 0.0002439900000000, 0.0088081300000000 ] - [ -0.0004839600000000, -0.0002439900000000, 0.0088081300000000 ] - [ -0.0003400300000000, 0.0000000000000000, 0.0003926400000000 ] - [ 0.0000911800000000, 0.0005028800000000, 0.0015579500000000 ] - [ 0.0000911800000000, -0.0005028800000000, 0.0015579500000000 ] - [ -0.0006590900000000, 0.0000399300000000, -0.0046159800000000 ] - [ 0.0001231200000000, 0.0000000000000000, -0.0011593600000000 ] - [ -0.0006590900000000, -0.0000399300000000, -0.0046159800000000 ] - [ -0.0034210100000000, -0.0000795100000000, -0.0050762500000000 ] - [ -0.0006570500000000, 0.0000000000000000, -0.0011922800000000 ] - [ -0.0034210100000000, 0.0000795100000000, -0.0050762500000000 ] - [ -0.0062112400000000, 0.0000000000000000, 0.0264688100000000 ] - [ -0.0003372100000000, 0.0001082000000000, 0.0011523100000000 ] - [ -0.0003372100000000, -0.0001082000000000, 0.0011523100000000 ] - [ 0.0130943700000000, 0.0000000000000000, 0.0244754000000000 ] - [ 0.0003170700000000, 0.0000783800000000, 0.0008122100000000 ] - [ 0.0003170700000000, -0.0000783800000000, 0.0008122100000000 ] - [ -0.0004932200000000, 0.0000399700000000, -0.0005678200000000 ] - [ -0.0001648200000000, 0.0000000000000000, -0.0000755800000000 ] - [ -0.0004932200000000, -0.0000399700000000, -0.0005678200000000 ] - [ 0.0022278200000000, -0.0000456300000000, -0.0024171500000000 ] - [ 0.0003653600000000, 0.0000000000000000, -0.0006018800000000 ] - [ 0.0022278200000000, 0.0000456300000000, -0.0024171500000000 ] - [ 0.0005226400000000, -0.0007399500000000, 0.0039042300000000 ] - [ 0.0004187800000000, 0.0000000000000000, 0.0007206100000000 ] - [ 0.0005226400000000, 0.0007399500000000, 0.0039042300000000 ] - [ 0.0098879300000000, 0.0000000000000000, -0.2800204100000000 ] - [ 0.0000667400000000, 0.0051263000000000, -0.0047101800000000 ] - [ 0.0000667400000000, -0.0051263000000000, -0.0047101800000000 ] - [ -0.0582802500000000, 0.0000000000000000, -0.1054744800000000 ] - [ -0.0013322000000000, -0.0021001900000000, -0.0026703400000000 ] - [ -0.0013322000000000, 0.0021001900000000, -0.0026703400000000 ] - [ -0.0019141000000000, 0.0015388200000000, 0.0046556700000000 ] - [ -0.0002831600000000, 0.0000000000000000, 0.0009115100000000 ] - [ -0.0019141000000000, -0.0015388200000000, 0.0046556700000000 ] - [ 0.0969438200000000, 0.0000000000000000, -0.1274363900000000 ] - [ 0.0008843200000000, -0.0024616000000000, -0.0027824700000000 ] - [ 0.0008843200000000, 0.0024616000000000, -0.0027824700000000 ] - [ -0.0101804600000000, 0.0000000000000000, -0.0173173500000000 ] - [ -0.0000745300000000, -0.0000745500000000, -0.0012442300000000 ] - [ -0.0000745300000000, 0.0000745500000000, -0.0012442300000000 ] - [ -0.0002414500000000, -0.0004057900000000, 0.0025143900000000 ] - [ 0.0000284100000000, 0.0000000000000000, 0.0005466600000000 ] - [ -0.0002414500000000, 0.0004057900000000, 0.0025143900000000 ] - [ -0.0003280600000000, 0.0000000000000000, -0.0005586400000000 ] - [ -0.0001408000000000, -0.0009826100000000, -0.0007793100000000 ] - [ -0.0001408000000000, 0.0009826100000000, -0.0007793100000000 ] - [ 0.0021892300000000, 0.0019923800000000, 0.0060462800000000 ] - [ 0.0006301600000000, 0.0000000000000000, 0.0011041200000000 ] - [ 0.0021892300000000, -0.0019923800000000, 0.0060462800000000 ] - [ 0.0002152200000000, -0.0012476500000000, 0.0050281700000000 ] - [ 0.0001873600000000, 0.0000000000000000, 0.0008673000000000 ] - [ 0.0002152200000000, 0.0012476500000000, 0.0050281700000000 ] - [ 0.0014463900000000, 0.0001091400000000, 0.0014977800000000 ] - [ 0.0006583400000000, 0.0000000000000000, 0.0003274800000000 ] - [ 0.0014463900000000, -0.0001091400000000, 0.0014977800000000 ] - [ 0.0054307200000000, 0.0000000000000000, -0.0157534400000000 ] - [ -0.0008625600000000, 0.0000251600000000, -0.0015714900000000 ] - [ -0.0008625600000000, -0.0000251600000000, -0.0015714900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010600000000000, 0.0000000000000000, 0.0005491400000000 ] - [ -0.0001290100000000, 0.0000878000000000, 0.0000002500000000 ] - [ -0.0001290100000000, -0.0000878000000000, 0.0000002500000000 ] - [ -0.0057110500000000, 0.0002448800000000, 0.0025117600000000 ] - [ -0.0007845600000000, 0.0000000000000000, 0.0002203100000000 ] - [ -0.0057110500000000, -0.0002448800000000, 0.0025117600000000 ] - [ 0.0018600700000000, 0.0001937100000000, 0.0000644800000000 ] - [ 0.0003456200000000, 0.0000000000000000, 0.0000091300000000 ] - [ 0.0018600700000000, -0.0001937100000000, 0.0000644800000000 ] - [ 0.0020032800000000, -0.0003954700000000, 0.0003394200000000 ] - [ 0.0003635500000000, 0.0000000000000000, 0.0000401200000000 ] - [ 0.0020032800000000, 0.0003954700000000, 0.0003394200000000 ] - [ -0.0046690900000000, 0.0004435400000000, 0.0010883900000000 ] - [ -0.0007100200000000, 0.0000000000000000, 0.0000820500000000 ] - [ -0.0046690900000000, -0.0004435400000000, 0.0010883900000000 ] - [ 0.0029651700000000, 0.0000000000000000, -0.0037880000000000 ] - [ 0.0004087500000000, 0.0005721600000000, -0.0004220300000000 ] - [ 0.0004087500000000, -0.0005721600000000, -0.0004220300000000 ] - [ 0.0010322200000000, 0.0000000000000000, -0.0039951200000000 ] - [ 0.0001890400000000, -0.0006383700000000, -0.0004418600000000 ] - [ 0.0001890400000000, 0.0006383700000000, -0.0004418600000000 ] - [ 0.0005275400000000, 0.0000000000000000, 0.0010395400000000 ] - [ 0.0002754500000000, -0.0001039800000000, 0.0001869900000000 ] - [ 0.0002754500000000, 0.0001039800000000, 0.0001869900000000 ] - [ 0.0440616500000000, 0.0000000000000000, 0.0059998500000000 ] - [ 0.0008188800000000, 0.0008811300000000, 0.0004194900000000 ] - [ 0.0008188800000000, -0.0008811300000000, 0.0004194900000000 ] - [ 0.0363615700000000, 0.0000000000000000, 0.0129947900000000 ] - [ 0.0007396300000000, -0.0008951400000000, 0.0002339500000000 ] - [ 0.0007396300000000, 0.0008951400000000, 0.0002339500000000 ] - [ -0.0017256700000000, 0.0001440200000000, -0.0023003000000000 ] - [ -0.0004257000000000, 0.0000000000000000, -0.0004485100000000 ] - [ -0.0017256700000000, -0.0001440200000000, -0.0023003000000000 ] - [ 0.0015217000000000, 0.0000280400000000, -0.0004054500000000 ] - [ 0.0004551800000000, 0.0000000000000000, -0.0000783700000000 ] - [ 0.0015217000000000, -0.0000280400000000, -0.0004054500000000 ] - [ -0.1174408600000000, 0.0000000000000000, 0.0270013200000000 ] - [ -0.0018718800000000, 0.0000674800000000, 0.0014516500000000 ] - [ -0.0018718800000000, -0.0000674800000000, 0.0014516500000000 ] - [ 0.0076003100000000, 0.0000000000000000, 0.0059296300000000 ] - [ 0.0012333100000000, -0.0000093600000000, 0.0006181300000000 ] - [ 0.0012333100000000, 0.0000093600000000, 0.0006181300000000 ] - [ -0.0001904300000000, -0.0001112400000000, -0.0001452700000000 ] - [ -0.0000325300000000, 0.0000000000000000, 0.0001140900000000 ] - [ -0.0001904300000000, 0.0001112400000000, -0.0001452700000000 ] - [ 0.0004099700000000, 0.0000341800000000, -0.0005250000000000 ] - [ 0.0000115100000000, 0.0000000000000000, -0.0002084400000000 ] - [ 0.0004099700000000, -0.0000341800000000, -0.0005250000000000 ] - [ 0.0016043900000000, -0.0008993700000000, 0.0023094100000000 ] - [ 0.0007597900000000, 0.0000000000000000, 0.0003461700000000 ] - [ 0.0016043900000000, 0.0008993700000000, 0.0023094100000000 ] - [ -0.0065938000000000, 0.0000000000000000, -0.0130910200000000 ] - [ -0.0000352800000000, -0.0005904500000000, -0.0006095700000000 ] - [ -0.0000352800000000, 0.0005904500000000, -0.0006095700000000 ] - [ 0.0961314100000000, 0.0000000000000000, -0.0500815800000000 ] - [ 0.0004077100000000, -0.0015614500000000, -0.0009044600000000 ] - [ 0.0004077100000000, 0.0015614500000000, -0.0009044600000000 ] - [ 0.0014248600000000, 0.0008920400000000, 0.0024978900000000 ] - [ 0.0003076600000000, 0.0000000000000000, 0.0004457600000000 ] - [ 0.0014248600000000, -0.0008920400000000, 0.0024978900000000 ] - [ -0.0152543600000000, 0.0000000000000000, -0.0019907800000000 ] - [ -0.0013466600000000, -0.0005391100000000, -0.0002309300000000 ] - [ -0.0013466600000000, 0.0005391100000000, -0.0002309300000000 ] - [ -0.0173898900000000, 0.0000000000000000, -0.0028032600000000 ] - [ -0.0015871700000000, 0.0004941100000000, -0.0003447200000000 ] - [ -0.0015871700000000, -0.0004941100000000, -0.0003447200000000 ] - [ 0.0010180800000000, 0.0001486100000000, 0.0001975700000000 ] - [ 0.0004218000000000, 0.0000000000000000, -0.0001375200000000 ] - [ 0.0010180800000000, -0.0001486100000000, 0.0001975700000000 ] - [ -0.0063535500000000, 0.0000000000000000, -0.0116071700000000 ] - [ -0.0001239500000000, 0.0006380000000000, -0.0002620800000000 ] - [ -0.0001239500000000, -0.0006380000000000, -0.0002620800000000 ] - [ -0.0006732500000000, -0.0002925600000000, -0.0000678900000000 ] - [ 0.0000228000000000, 0.0000000000000000, 0.0000781300000000 ] - [ -0.0006732500000000, 0.0002925600000000, -0.0000678900000000 ] - [ -0.0010689600000000, -0.0001424800000000, 0.0002612100000000 ] - [ -0.0002297800000000, 0.0000000000000000, -0.0000630700000000 ] - [ -0.0010689600000000, 0.0001424800000000, 0.0002612100000000 ] - [ -0.0005529900000000, 0.0004085600000000, 0.0010001000000000 ] - [ 0.0002188600000000, 0.0000000000000000, 0.0001813600000000 ] - [ -0.0005529900000000, -0.0004085600000000, 0.0010001000000000 ] - [ -0.0150763100000000, 0.0000000000000000, 0.0220435800000000 ] - [ 0.0006526400000000, 0.0015550700000000, -0.0009122200000000 ] - [ 0.0006526400000000, -0.0015550700000000, -0.0009122200000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013698000000000, 0.0000000000000000, -0.0006395900000000 ] - [ 0.0004346200000000, -0.0000661300000000, -0.0000954400000000 ] - [ 0.0004346200000000, 0.0000661300000000, -0.0000954400000000 ] - [ 0.0054339600000000, -0.0002558100000000, -0.0024527700000000 ] - [ 0.0004880000000000, 0.0000000000000000, -0.0001267300000000 ] - [ 0.0054339600000000, 0.0002558100000000, -0.0024527700000000 ] - [ -0.0020807900000000, -0.0001930800000000, -0.0001361000000000 ] - [ -0.0005883600000000, 0.0000000000000000, -0.0000631000000000 ] - [ -0.0020807900000000, 0.0001930800000000, -0.0001361000000000 ] - [ -0.0023325400000000, 0.0003777600000000, -0.0004338800000000 ] - [ -0.0006716900000000, 0.0000000000000000, -0.0001368400000000 ] - [ -0.0023325400000000, -0.0003777600000000, -0.0004338800000000 ] - [ 0.0045133600000000, -0.0004795100000000, -0.0010012600000000 ] - [ 0.0004785100000000, 0.0000000000000000, -0.0000297900000000 ] - [ 0.0045133600000000, 0.0004795100000000, -0.0010012600000000 ] - [ -0.0027461300000000, 0.0000000000000000, 0.0037814700000000 ] - [ -0.0002033700000000, -0.0005725600000000, 0.0003612000000000 ] - [ -0.0002033700000000, 0.0005725600000000, 0.0003612000000000 ] - [ -0.0008104300000000, 0.0000000000000000, 0.0040977500000000 ] - [ 0.0000199200000000, 0.0006504900000000, 0.0005129700000000 ] - [ 0.0000199200000000, -0.0006504900000000, 0.0005129700000000 ] - [ -0.0002264300000000, 0.0000000000000000, -0.0009522400000000 ] - [ 0.0000297800000000, 0.0001255800000000, -0.0000926000000000 ] - [ 0.0000297800000000, -0.0001255800000000, -0.0000926000000000 ] - [ -0.0437295300000000, 0.0000000000000000, -0.0064360800000000 ] - [ -0.0008848900000000, -0.0008893300000000, -0.0003083900000000 ] - [ -0.0008848900000000, 0.0008893300000000, -0.0003083900000000 ] - [ -0.0370676200000000, 0.0000000000000000, -0.0131065500000000 ] - [ -0.0007989500000000, 0.0009020300000000, -0.0003625700000000 ] - [ -0.0007989500000000, -0.0009020300000000, -0.0003625700000000 ] - [ 0.0017931400000000, -0.0001461800000000, 0.0022063200000000 ] - [ 0.0004842500000000, 0.0000000000000000, 0.0003294600000000 ] - [ 0.0017931400000000, 0.0001461800000000, 0.0022063200000000 ] - [ -0.0014764200000000, -0.0000287900000000, 0.0005389100000000 ] - [ -0.0004027900000000, 0.0000000000000000, 0.0002061700000000 ] - [ -0.0014764200000000, 0.0000287900000000, 0.0005389100000000 ] - [ 0.1111107400000000, 0.0000000000000000, -0.0199183100000000 ] - [ 0.0019336400000000, -0.0000707800000000, -0.0011537200000000 ] - [ 0.0019336400000000, 0.0000707800000000, -0.0011537200000000 ] - [ -0.0076581900000000, 0.0000000000000000, -0.0063305500000000 ] - [ -0.0011999100000000, 0.0000099500000000, -0.0009372300000000 ] - [ -0.0011999100000000, -0.0000099500000000, -0.0009372300000000 ] - [ 0.0001485100000000, 0.0001120200000000, 0.0004607600000000 ] - [ -0.0000111200000000, 0.0000000000000000, 0.0001975600000000 ] - [ 0.0001485100000000, -0.0001120200000000, 0.0004607600000000 ] - [ -0.0004597900000000, -0.0000349400000000, 0.0002185600000000 ] - [ -0.0000562600000000, 0.0000000000000000, -0.0001018300000000 ] - [ -0.0004597900000000, 0.0000349400000000, 0.0002185600000000 ] - [ -0.0006660700000000, 0.0008979300000000, -0.0022660600000000 ] - [ 0.0002018500000000, 0.0000000000000000, -0.0002824300000000 ] - [ -0.0006660700000000, -0.0008979300000000, -0.0022660600000000 ] - [ 0.0064729400000000, 0.0000000000000000, 0.0128222700000000 ] - [ -0.0000400600000000, 0.0005957000000000, 0.0002937900000000 ] - [ -0.0000400600000000, -0.0005957000000000, 0.0002937900000000 ] - [ -0.0906827200000000, 0.0000000000000000, 0.0441178000000000 ] - [ -0.0013599500000000, 0.0015886200000000, 0.0008470300000000 ] - [ -0.0013599500000000, -0.0015886200000000, 0.0008470300000000 ] - [ -0.0013598400000000, -0.0009111900000000, -0.0022029300000000 ] - [ -0.0002395700000000, 0.0000000000000000, -0.0001165900000000 ] - [ -0.0013598400000000, 0.0009111900000000, -0.0022029300000000 ] - [ 0.0151008900000000, 0.0000000000000000, 0.0023567800000000 ] - [ 0.0009118900000000, 0.0005310700000000, 0.0004898900000000 ] - [ 0.0009118900000000, -0.0005310700000000, 0.0004898900000000 ] - [ 0.0165733500000000, 0.0000000000000000, 0.0029194900000000 ] - [ 0.0006463700000000, -0.0004916300000000, 0.0004209000000000 ] - [ 0.0006463700000000, 0.0004916300000000, 0.0004209000000000 ] - [ -0.0005788000000000, -0.0001359400000000, -0.0004598000000000 ] - [ 0.0000306400000000, 0.0000000000000000, -0.0001368000000000 ] - [ -0.0005788000000000, 0.0001359400000000, -0.0004598000000000 ] - [ 0.0063500800000000, 0.0000000000000000, 0.0120756800000000 ] - [ 0.0000462400000000, -0.0006369400000000, 0.0005904800000000 ] - [ 0.0000462400000000, 0.0006369400000000, 0.0005904800000000 ] - [ 0.0011231100000000, 0.0003062500000000, 0.0003180600000000 ] - [ 0.0004302900000000, 0.0000000000000000, 0.0001956700000000 ] - [ 0.0011231100000000, -0.0003062500000000, 0.0003180600000000 ] - [ 0.0011547000000000, 0.0001380900000000, -0.0005936400000000 ] - [ 0.0003024800000000, 0.0000000000000000, -0.0002696200000000 ] - [ 0.0011547000000000, -0.0001380900000000, -0.0005936400000000 ] - [ 0.0015104300000000, -0.0004211700000000, -0.0010815500000000 ] - [ 0.0007493900000000, 0.0000000000000000, -0.0002558200000000 ] - [ 0.0015104300000000, 0.0004211700000000, -0.0010815500000000 ] - [ 0.0144437700000000, 0.0000000000000000, -0.0228966600000000 ] - [ -0.0011063600000000, -0.0015814500000000, 0.0006687800000000 ] - [ -0.0011063600000000, 0.0015814500000000, 0.0006687800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001510300000000, -0.0002120600000000, -0.0000503400000000 ] - [ 0.0001884000000000, 0.0001081400000000, 0.0000885700000000 ] - [ 0.0001150200000000, 0.0000900100000000, -0.0001822400000000 ] - [ 0.0006504600000000, 0.0035589200000000, 0.0055319200000000 ] - [ -0.0001500100000000, 0.0003946900000000, 0.0000500300000000 ] - [ -0.0009297800000000, 0.0035518100000000, -0.0053463100000000 ] - [ -0.0000168100000000, -0.0001057800000000, 0.0000122800000000 ] - [ -0.0001235200000000, 0.0001940800000000, -0.0000276900000000 ] - [ -0.0002007700000000, -0.0000951900000000, -0.0000833700000000 ] - [ -0.0002881000000000, -0.0001242600000000, -0.0000935200000000 ] - [ -0.0001511100000000, 0.0001978700000000, -0.0000490500000000 ] - [ -0.0000158500000000, -0.0000983000000000, -0.0000024100000000 ] - [ -0.0008746300000000, 0.0018194000000000, -0.0036421700000000 ] - [ -0.0001217300000000, 0.0003759600000000, 0.0000251300000000 ] - [ 0.0006457200000000, 0.0018291800000000, 0.0036671400000000 ] - [ 0.0001188400000000, 0.0004434600000000, -0.0000227900000000 ] - [ 0.0001769200000000, -0.0000183100000000, -0.0001130300000000 ] - [ 0.0000360400000000, -0.0000208900000000, 0.0000416800000000 ] - [ 0.0001228900000000, 0.0001074400000000, 0.0000306600000000 ] - [ 0.0000564900000000, 0.0000307000000000, 0.0001363600000000 ] - [ 0.0001595300000000, 0.0000279000000000, -0.0000613600000000 ] - [ 0.0001519100000000, -0.0001457300000000, 0.0000499300000000 ] - [ 0.0000942300000000, 0.0000813900000000, -0.0000459000000000 ] - [ 0.0002096500000000, 0.0000631900000000, 0.0001396900000000 ] - [ -0.0000299100000000, 0.0010277600000000, 0.0000899000000000 ] - [ 0.0008676000000000, 0.0000924800000000, 0.0001765100000000 ] - [ -0.0009061600000000, 0.0000909400000000, -0.0000442000000000 ] - [ -0.0000150700000000, -0.0001110100000000, -0.0000934600000000 ] - [ -0.0007735700000000, 0.0000745900000000, -0.0001451300000000 ] - [ 0.0007079700000000, 0.0000743200000000, 0.0000151200000000 ] - [ 0.0001941700000000, 0.0000020300000000, -0.0000150000000000 ] - [ 0.0000267600000000, 0.0000141100000000, -0.0000617900000000 ] - [ -0.0001385300000000, 0.0000024500000000, -0.0001069800000000 ] - [ 0.0000463900000000, 0.0000022800000000, 0.0001023800000000 ] - [ 0.0000274400000000, 0.0000013100000000, 0.0000627300000000 ] - [ 0.0000078400000000, 0.0000028300000000, 0.0000228600000000 ] - [ 0.0006493500000000, -0.0598704600000000, -0.0004038000000000 ] - [ -0.0000486900000000, 0.0005179600000000, 0.0002255600000000 ] - [ 0.0000906600000000, 0.0005128000000000, 0.0000880700000000 ] - [ 0.0000180500000000, -0.0010645000000000, -0.0001592900000000 ] - [ 0.0000325400000000, 0.0000286500000000, -0.0001607700000000 ] - [ 0.0000129400000000, 0.0000285600000000, -0.0001503000000000 ] - [ -0.0001348000000000, -0.0000068800000000, 0.0000889900000000 ] - [ -0.0000223300000000, 0.0000111600000000, 0.0001553800000000 ] - [ 0.0000894700000000, -0.0000062500000000, 0.0002221000000000 ] - [ 0.0000121800000000, -0.0000002400000000, -0.0001566800000000 ] - [ -0.0000217000000000, 0.0000062300000000, -0.0001558500000000 ] - [ -0.0000567500000000, 0.0000006100000000, -0.0001545000000000 ] - [ 0.0002907200000000, 0.0000800400000000, -0.0000597400000000 ] - [ 0.0004799500000000, -0.0000778600000000, 0.0000328200000000 ] - [ 0.0006513400000000, 0.0000838700000000, 0.0001216500000000 ] - [ -0.0000095100000000, 0.0023613700000000, -0.0001563800000000 ] - [ -0.0003507200000000, -0.0002940900000000, -0.0003701600000000 ] - [ 0.0002702100000000, -0.0003004300000000, 0.0000325400000000 ] - [ -0.0012104700000000, 0.0290792200000000, 0.0004643300000000 ] - [ -0.0010465900000000, -0.0008626400000000, -0.0000511300000000 ] - [ 0.0000943300000000, -0.0008577400000000, -0.0000167200000000 ] - [ 0.0000895000000000, 0.0000893200000000, -0.0000530800000000 ] - [ 0.0000350300000000, -0.0001434600000000, 0.0001668200000000 ] - [ -0.0000130000000000, 0.0000916100000000, 0.0003801700000000 ] - [ -0.0001980800000000, -0.0030832700000000, 0.0001453600000000 ] - [ -0.0005230000000000, 0.0000038300000000, 0.0002986300000000 ] - [ 0.0000699700000000, 0.0000163600000000, -0.0000407700000000 ] - [ -0.0004871300000000, -0.0011035800000000, 0.0000378800000000 ] - [ -0.0002196500000000, 0.0000196300000000, -0.0000975500000000 ] - [ -0.0007224200000000, 0.0000105400000000, 0.0001640300000000 ] - [ 0.0002977700000000, 0.0000461700000000, 0.0000265000000000 ] - [ 0.0002283300000000, -0.0000831400000000, -0.0001377600000000 ] - [ 0.0001498000000000, 0.0000294400000000, -0.0002831100000000 ] - [ -0.0000544700000000, 0.0020201700000000, 0.0001647600000000 ] - [ 0.0002684200000000, -0.0002860000000000, 0.0003229400000000 ] - [ -0.0003408800000000, -0.0002928600000000, 0.0000112400000000 ] - [ 0.0001813600000000, 0.0000405900000000, 0.0001026800000000 ] - [ 0.0002262300000000, -0.0000531800000000, 0.0001379500000000 ] - [ 0.0002652000000000, 0.0000241200000000, 0.0001546800000000 ] - [ 0.0000728600000000, 0.0000465900000000, -0.0001796800000000 ] - [ 0.0000352600000000, -0.0000826300000000, -0.0001663300000000 ] - [ 0.0000042300000000, 0.0000492900000000, -0.0001493100000000 ] - [ 0.0005198200000000, 0.0000294300000000, 0.0000111200000000 ] - [ 0.0004815000000000, -0.0000569500000000, -0.0000347500000000 ] - [ 0.0004250500000000, 0.0000354700000000, -0.0000767300000000 ] - [ -0.0001627000000000, 0.0213726300000000, -0.0001399600000000 ] - [ 0.0003155700000000, -0.0007291200000000, -0.0002396100000000 ] - [ -0.0007545200000000, -0.0007080900000000, -0.0000184200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010835900000000, 0.0000000000000000, 0.0004597500000000 ] - [ 0.0003697000000000, 0.0001004000000000, 0.0000431100000000 ] - [ 0.0003697000000000, -0.0001004000000000, 0.0000431100000000 ] - [ 0.0032987300000000, 0.0055618600000000, 0.0014155200000000 ] - [ 0.0002140000000000, 0.0000000000000000, -0.0001222800000000 ] - [ 0.0032987300000000, -0.0055618600000000, 0.0014155200000000 ] - [ -0.0010671200000000, 0.0002236600000000, -0.0000848600000000 ] - [ -0.0003495600000000, 0.0000000000000000, -0.0000601800000000 ] - [ -0.0010671200000000, -0.0002236600000000, -0.0000848600000000 ] - [ -0.0012882000000000, -0.0002424500000000, -0.0003213900000000 ] - [ -0.0004162400000000, 0.0000000000000000, -0.0001170500000000 ] - [ -0.0012882000000000, 0.0002424500000000, -0.0003213900000000 ] - [ 0.0029366300000000, -0.0045217700000000, 0.0024938900000000 ] - [ 0.0002106700000000, 0.0000000000000000, -0.0000007700000000 ] - [ 0.0029366300000000, 0.0045217700000000, 0.0024938900000000 ] - [ -0.0011680600000000, 0.0000000000000000, 0.0025434300000000 ] - [ -0.0000887700000000, -0.0003765300000000, 0.0002907200000000 ] - [ -0.0000887700000000, 0.0003765300000000, 0.0002907200000000 ] - [ -0.0008052000000000, 0.0000000000000000, 0.0032981900000000 ] - [ -0.0000261300000000, 0.0005071600000000, 0.0004013000000000 ] - [ -0.0000261300000000, -0.0005071600000000, 0.0004013000000000 ] - [ 0.0001934200000000, 0.0000000000000000, 0.0001455600000000 ] - [ 0.0001289000000000, -0.0000133600000000, 0.0000845900000000 ] - [ 0.0001289000000000, 0.0000133600000000, 0.0000845900000000 ] - [ -0.0097906600000000, 0.0000000000000000, -0.0263134700000000 ] - [ -0.0006342800000000, -0.0005358500000000, -0.0009433000000000 ] - [ -0.0006342800000000, 0.0005358500000000, -0.0009433000000000 ] - [ -0.0184374000000000, 0.0000000000000000, -0.0248113700000000 ] - [ -0.0007001000000000, 0.0005542600000000, -0.0010332200000000 ] - [ -0.0007001000000000, -0.0005542600000000, -0.0010332200000000 ] - [ 0.0006678100000000, -0.0001274700000000, 0.0022098100000000 ] - [ 0.0002335300000000, 0.0000000000000000, 0.0003869900000000 ] - [ 0.0006678100000000, 0.0001274700000000, 0.0022098100000000 ] - [ -0.0006763500000000, -0.0000060200000000, 0.0007896900000000 ] - [ -0.0001774900000000, 0.0000000000000000, 0.0002943100000000 ] - [ -0.0006763500000000, 0.0000060200000000, 0.0007896900000000 ] - [ 0.0208925200000000, 0.0000000000000000, -0.0869854800000000 ] - [ 0.0013313700000000, -0.0000696000000000, -0.0009543600000000 ] - [ 0.0013313700000000, 0.0000696000000000, -0.0009543600000000 ] - [ -0.0061451300000000, 0.0000000000000000, -0.0070918900000000 ] - [ -0.0007599400000000, -0.0000052400000000, -0.0007520200000000 ] - [ -0.0007599400000000, 0.0000052400000000, -0.0007520200000000 ] - [ 0.0002805300000000, 0.0000665400000000, 0.0005468200000000 ] - [ 0.0000201400000000, 0.0000000000000000, 0.0002300800000000 ] - [ 0.0002805300000000, -0.0000665400000000, 0.0005468200000000 ] - [ -0.0003960300000000, -0.0000012200000000, 0.0001967700000000 ] - [ -0.0000755600000000, 0.0000000000000000, -0.0000792700000000 ] - [ -0.0003960300000000, 0.0000012200000000, 0.0001967700000000 ] - [ -0.0000344300000000, 0.0004436100000000, -0.0016271400000000 ] - [ 0.0003267600000000, 0.0000000000000000, -0.0002535400000000 ] - [ -0.0000344300000000, -0.0004436100000000, -0.0016271400000000 ] - [ -0.0003276300000000, 0.0000000000000000, 0.0099765200000000 ] - [ -0.0001620700000000, -0.0000209700000000, 0.0005554300000000 ] - [ -0.0001620700000000, 0.0000209700000000, 0.0005554300000000 ] - [ -0.0539889300000000, 0.0000000000000000, 0.0929866000000000 ] - [ -0.0008273500000000, 0.0012768600000000, 0.0009137600000000 ] - [ -0.0008273500000000, -0.0012768600000000, 0.0009137600000000 ] - [ -0.0005729000000000, -0.0007705800000000, -0.0022045100000000 ] - [ -0.0000986400000000, 0.0000000000000000, -0.0001560100000000 ] - [ -0.0005729000000000, 0.0007705800000000, -0.0022045100000000 ] - [ 0.0172507800000000, 0.0000000000000000, 0.0049188500000000 ] - [ 0.0003998000000000, 0.0004630400000000, 0.0006045500000000 ] - [ 0.0003998000000000, -0.0004630400000000, 0.0006045500000000 ] - [ 0.0153721100000000, 0.0000000000000000, 0.0055194100000000 ] - [ 0.0001976100000000, -0.0003712500000000, 0.0005174000000000 ] - [ 0.0001976100000000, 0.0003712500000000, 0.0005174000000000 ] - [ -0.0000611100000000, 0.0001079500000000, -0.0011338400000000 ] - [ 0.0001589300000000, 0.0000000000000000, -0.0002753200000000 ] - [ -0.0000611100000000, -0.0001079500000000, -0.0011338400000000 ] - [ 0.0005717900000000, 0.0000000000000000, 0.0116183600000000 ] - [ -0.0000598200000000, 0.0000120200000000, 0.0008619600000000 ] - [ -0.0000598200000000, -0.0000120200000000, 0.0008619600000000 ] - [ 0.0005850800000000, 0.0000552800000000, -0.0001600500000000 ] - [ 0.0003039000000000, 0.0000000000000000, 0.0000699000000000 ] - [ 0.0005850800000000, -0.0000552800000000, -0.0001600500000000 ] - [ 0.0005399300000000, 0.0001856000000000, -0.0008905000000000 ] - [ 0.0001635300000000, 0.0000000000000000, -0.0003511800000000 ] - [ 0.0005399300000000, -0.0001856000000000, -0.0008905000000000 ] - [ 0.0009827200000000, -0.0002827200000000, -0.0009356500000000 ] - [ 0.0006283100000000, 0.0000000000000000, -0.0002358500000000 ] - [ 0.0009827200000000, 0.0002827200000000, -0.0009356500000000 ] - [ 0.0265353200000000, 0.0000000000000000, 0.0110022200000000 ] - [ -0.0005536000000000, -0.0012971800000000, 0.0008172700000000 ] - [ -0.0005536000000000, 0.0012971800000000, 0.0008172700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007715900000000, 0.0000000000000000, -0.0005495200000000 ] - [ -0.0000639900000000, -0.0000796500000000, -0.0001374600000000 ] - [ -0.0000639900000000, 0.0000796500000000, -0.0001374600000000 ] - [ -0.0035668700000000, -0.0054985400000000, -0.0013212200000000 ] - [ -0.0005121700000000, 0.0000000000000000, 0.0002176700000000 ] - [ -0.0035668700000000, 0.0054985400000000, -0.0013212200000000 ] - [ 0.0008464200000000, -0.0002239900000000, 0.0000182500000000 ] - [ 0.0001056200000000, 0.0000000000000000, 0.0000060100000000 ] - [ 0.0008464200000000, 0.0002239900000000, 0.0000182500000000 ] - [ 0.0009629700000000, 0.0002287600000000, 0.0002233700000000 ] - [ 0.0001077600000000, 0.0000000000000000, 0.0000196800000000 ] - [ 0.0009629700000000, -0.0002287600000000, 0.0002233700000000 ] - [ -0.0031232300000000, 0.0045645600000000, -0.0024422000000000 ] - [ -0.0004430400000000, 0.0000000000000000, 0.0000522700000000 ] - [ -0.0031232300000000, -0.0045645600000000, -0.0024422000000000 ] - [ 0.0013767300000000, 0.0000000000000000, -0.0025494700000000 ] - [ 0.0002951800000000, 0.0003762800000000, -0.0003535400000000 ] - [ 0.0002951800000000, -0.0003762800000000, -0.0003535400000000 ] - [ 0.0010360400000000, 0.0000000000000000, -0.0032124900000000 ] - [ 0.0002368500000000, -0.0004987200000000, -0.0003307700000000 ] - [ 0.0002368500000000, 0.0004987200000000, -0.0003307700000000 ] - [ 0.0001050700000000, 0.0000000000000000, -0.0000610800000000 ] - [ 0.0001771600000000, 0.0000352000000000, 0.0000081400000000 ] - [ 0.0001771600000000, -0.0000352000000000, 0.0000081400000000 ] - [ 0.0091927600000000, 0.0000000000000000, 0.0262976900000000 ] - [ 0.0005703200000000, 0.0005286300000000, 0.0010596300000000 ] - [ 0.0005703200000000, -0.0005286300000000, 0.0010596300000000 ] - [ 0.0184071200000000, 0.0000000000000000, 0.0244698400000000 ] - [ 0.0006449500000000, -0.0005492400000000, 0.0009090300000000 ] - [ 0.0006449500000000, 0.0005492400000000, 0.0009090300000000 ] - [ -0.0005960100000000, 0.0001262100000000, -0.0023178200000000 ] - [ -0.0001756900000000, 0.0000000000000000, -0.0005084500000000 ] - [ -0.0005960100000000, -0.0001262100000000, -0.0023178200000000 ] - [ 0.0007234700000000, 0.0000054200000000, -0.0006600500000000 ] - [ 0.0002295600000000, 0.0000000000000000, -0.0001674800000000 ] - [ 0.0007234700000000, -0.0000054200000000, -0.0006600500000000 ] - [ -0.0259485200000000, 0.0000000000000000, 0.0895496800000000 ] - [ -0.0012735700000000, 0.0000677500000000, 0.0012567300000000 ] - [ -0.0012735700000000, -0.0000677500000000, 0.0012567300000000 ] - [ 0.0061156900000000, 0.0000000000000000, 0.0067075900000000 ] - [ 0.0007961500000000, 0.0000065000000000, 0.0004346500000000 ] - [ 0.0007961500000000, -0.0000065000000000, 0.0004346500000000 ] - [ -0.0003264600000000, -0.0000666500000000, -0.0002353600000000 ] - [ -0.0000644900000000, 0.0000000000000000, 0.0000811600000000 ] - [ -0.0003264600000000, 0.0000666500000000, -0.0002353600000000 ] - [ 0.0003471300000000, 0.0000000900000000, -0.0005044300000000 ] - [ 0.0000306300000000, 0.0000000000000000, -0.0002314500000000 ] - [ 0.0003471300000000, -0.0000000900000000, -0.0005044300000000 ] - [ 0.0009644500000000, -0.0004441900000000, 0.0016651900000000 ] - [ 0.0006286900000000, 0.0000000000000000, 0.0003078200000000 ] - [ 0.0009644500000000, 0.0004441900000000, 0.0016651900000000 ] - [ 0.0003092800000000, 0.0000000000000000, -0.0101492100000000 ] - [ 0.0000862600000000, 0.0000269100000000, -0.0008815000000000 ] - [ 0.0000862600000000, -0.0000269100000000, -0.0008815000000000 ] - [ 0.0580125300000000, 0.0000000000000000, -0.0958783000000000 ] - [ -0.0001197400000000, -0.0012547200000000, -0.0009652900000000 ] - [ -0.0001197400000000, 0.0012547200000000, -0.0009652900000000 ] - [ 0.0006429200000000, 0.0007586900000000, 0.0025171100000000 ] - [ 0.0001671100000000, 0.0000000000000000, 0.0004926500000000 ] - [ 0.0006429200000000, -0.0007586900000000, 0.0025171100000000 ] - [ -0.0175772000000000, 0.0000000000000000, -0.0045832100000000 ] - [ -0.0008419800000000, -0.0004739000000000, -0.0003430300000000 ] - [ -0.0008419800000000, 0.0004739000000000, -0.0003430300000000 ] - [ -0.0161527100000000, 0.0000000000000000, -0.0054188000000000 ] - [ -0.0011343600000000, 0.0003737400000000, -0.0004545400000000 ] - [ -0.0011343600000000, -0.0003737400000000, -0.0004545400000000 ] - [ 0.0005071200000000, -0.0000964600000000, 0.0008775900000000 ] - [ 0.0002998500000000, 0.0000000000000000, -0.0000017700000000 ] - [ 0.0005071200000000, 0.0000964600000000, 0.0008775900000000 ] - [ -0.0005811900000000, 0.0000000000000000, -0.0112388700000000 ] - [ -0.0000168400000000, -0.0000121000000000, -0.0005303300000000 ] - [ -0.0000168400000000, 0.0000121000000000, -0.0005303300000000 ] - [ -0.0001296500000000, -0.0000404500000000, 0.0004167900000000 ] - [ 0.0001550500000000, 0.0000000000000000, 0.0002082700000000 ] - [ -0.0001296500000000, 0.0000404500000000, 0.0004167900000000 ] - [ -0.0004547200000000, -0.0001902900000000, 0.0005565700000000 ] - [ -0.0000910800000000, 0.0000000000000000, 0.0000132200000000 ] - [ -0.0004547200000000, 0.0001902900000000, 0.0005565700000000 ] - [ -0.0000341300000000, 0.0002728200000000, 0.0008706400000000 ] - [ 0.0003336300000000, 0.0000000000000000, 0.0001722000000000 ] - [ -0.0000341300000000, -0.0002728200000000, 0.0008706400000000 ] - [ -0.0267269600000000, 0.0000000000000000, -0.0105799900000000 ] - [ 0.0000959600000000, 0.0012750900000000, -0.0010689800000000 ] - [ 0.0000959600000000, -0.0012750900000000, -0.0010689800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0047757200000000, 0.0008769700000000, 0.0015589000000000 ] - [ 0.0047757200000000, -0.0008769700000000, 0.0015589000000000 ] - [ 0.0007728300000000, 0.0000000000000000, 0.0000841600000000 ] - [ 0.0016173900000000, 0.0000000000000000, -0.0021809100000000 ] - [ 0.0003086600000000, 0.0002306800000000, -0.0001796000000000 ] - [ 0.0003086600000000, -0.0002306800000000, -0.0001796000000000 ] - [ -0.0012820300000000, 0.0000000000000000, 0.0026014700000000 ] - [ -0.0003997600000000, -0.0003816300000000, 0.0002988000000000 ] - [ -0.0003997600000000, 0.0003816300000000, 0.0002988000000000 ] - [ -0.0020017400000000, 0.0000000000000000, -0.0008280400000000 ] - [ -0.0007179200000000, -0.0000957700000000, -0.0002415100000000 ] - [ -0.0007179200000000, 0.0000957700000000, -0.0002415100000000 ] - [ 0.0018530100000000, 0.0000000000000000, 0.0036747500000000 ] - [ 0.0003126800000000, 0.0005518200000000, 0.0002965400000000 ] - [ 0.0003126800000000, -0.0005518200000000, 0.0002965400000000 ] - [ 0.0024231400000000, 0.0012772600000000, -0.0007554600000000 ] - [ 0.0024231400000000, -0.0012772600000000, -0.0007554600000000 ] - [ 0.0003467000000000, 0.0000000000000000, -0.0002073200000000 ] - [ -0.0020922600000000, -0.0018204900000000, -0.0011414500000000 ] - [ -0.0020922600000000, 0.0018204900000000, -0.0011414500000000 ] - [ -0.0002694600000000, 0.0000000000000000, -0.0000619400000000 ] - [ -0.0034329500000000, -0.0018510400000000, 0.0007339600000000 ] - [ -0.0034329500000000, 0.0018510400000000, 0.0007339600000000 ] - [ -0.0004675300000000, 0.0000000000000000, 0.0000508100000000 ] - [ 0.0013662700000000, 0.0000951800000000, 0.0000190900000000 ] - [ 0.0013662700000000, -0.0000951800000000, 0.0000190900000000 ] - [ 0.0003215000000000, 0.0000000000000000, 0.0001225600000000 ] - [ -0.0014880800000000, 0.0000435500000000, 0.0009098000000000 ] - [ -0.0014880800000000, -0.0000435500000000, 0.0009098000000000 ] - [ -0.0004037500000000, 0.0000000000000000, 0.0001146600000000 ] - [ 0.1309016200000000, 0.0000000000000000, 0.0529463000000000 ] - [ 0.0025536800000000, 0.0008885800000000, 0.0007953400000000 ] - [ 0.0025536800000000, -0.0008885800000000, 0.0007953400000000 ] - [ -0.0263328600000000, 0.0000000000000000, -0.0095402200000000 ] - [ -0.0018937100000000, -0.0005931500000000, 0.0004627800000000 ] - [ -0.0018937100000000, 0.0005931500000000, 0.0004627800000000 ] - [ 0.0011517500000000, -0.0001721300000000, -0.0003436200000000 ] - [ 0.0011517500000000, 0.0001721300000000, -0.0003436200000000 ] - [ 0.0003021600000000, 0.0000000000000000, 0.0000022500000000 ] - [ -0.0010074700000000, 0.0000557200000000, -0.0006611600000000 ] - [ -0.0010074700000000, -0.0000557200000000, -0.0006611600000000 ] - [ -0.0002414800000000, 0.0000000000000000, -0.0003008200000000 ] - [ -0.0169578200000000, 0.0000000000000000, -0.0155338800000000 ] - [ -0.0011418300000000, 0.0002568200000000, -0.0005127400000000 ] - [ -0.0011418300000000, -0.0002568200000000, -0.0005127400000000 ] - [ 0.0964116300000000, 0.0000000000000000, -0.0594797200000000 ] - [ 0.0008635800000000, -0.0005634300000000, -0.0005090000000000 ] - [ 0.0008635800000000, 0.0005634300000000, -0.0005090000000000 ] - [ -0.3562650700000000, 0.0000000000000000, 0.0130706600000000 ] - [ -0.0019533400000000, 0.0008536500000000, -0.0004293700000000 ] - [ -0.0019533400000000, -0.0008536500000000, -0.0004293700000000 ] - [ -0.0013637400000000, -0.0003338100000000, -0.0007463900000000 ] - [ -0.0013637400000000, 0.0003338100000000, -0.0007463900000000 ] - [ -0.0002939300000000, 0.0000000000000000, -0.0002365300000000 ] - [ -0.0026786700000000, 0.0002287000000000, -0.0000913700000000 ] - [ -0.0026786700000000, -0.0002287000000000, -0.0000913700000000 ] - [ -0.0008880500000000, 0.0000000000000000, -0.0000320100000000 ] - [ 0.0053298700000000, 0.0000000000000000, 0.0343930100000000 ] - [ -0.0008097300000000, -0.0011045100000000, -0.0002645100000000 ] - [ -0.0008097300000000, 0.0011045100000000, -0.0002645100000000 ] - [ -0.0000093800000000, -0.0005440900000000, 0.0015118900000000 ] - [ -0.0000093800000000, 0.0005440900000000, 0.0015118900000000 ] - [ -0.0002039400000000, 0.0000000000000000, 0.0003391200000000 ] - [ 0.0013406300000000, -0.0001987700000000, -0.0004049500000000 ] - [ 0.0013406300000000, 0.0001987700000000, -0.0004049500000000 ] - [ -0.0000486500000000, 0.0000000000000000, -0.0000306500000000 ] - [ 0.0733444100000000, 0.0000000000000000, 0.0109503400000000 ] - [ 0.0000568000000000, -0.0015217100000000, 0.0003225700000000 ] - [ 0.0000568000000000, 0.0015217100000000, 0.0003225700000000 ] - [ 0.0011564700000000, 0.0006641500000000, -0.0010854900000000 ] - [ 0.0011564700000000, -0.0006641500000000, -0.0010854900000000 ] - [ 0.0002043900000000, 0.0000000000000000, 0.0000463100000000 ] - [ 0.0546477200000000, 0.0000000000000000, -0.0419005100000000 ] - [ 0.0003404800000000, 0.0014170600000000, 0.0003589600000000 ] - [ 0.0003404800000000, -0.0014170600000000, 0.0003589600000000 ] - [ 0.0120610900000000, 0.0000000000000000, 0.0038362500000000 ] - [ 0.0010738700000000, 0.0007445400000000, -0.0002623400000000 ] - [ 0.0010738700000000, -0.0007445400000000, -0.0002623400000000 ] - [ 0.0261544500000000, 0.0000000000000000, 0.0071913000000000 ] - [ 0.0022038400000000, -0.0001693100000000, -0.0001337300000000 ] - [ 0.0022038400000000, 0.0001693100000000, -0.0001337300000000 ] - [ -0.0001347400000000, 0.0006940600000000, 0.0009155600000000 ] - [ -0.0001347400000000, -0.0006940600000000, 0.0009155600000000 ] - [ -0.0002204100000000, 0.0000000000000000, 0.0000656100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0044721300000000, -0.0009305200000000, -0.0016648100000000 ] - [ -0.0044721300000000, 0.0009305200000000, -0.0016648100000000 ] - [ -0.0004668600000000, 0.0000000000000000, -0.0001769700000000 ] - [ -0.0019228100000000, 0.0000000000000000, 0.0022729300000000 ] - [ -0.0006121200000000, -0.0002694400000000, 0.0002781400000000 ] - [ -0.0006121200000000, 0.0002694400000000, 0.0002781400000000 ] - [ 0.0011075500000000, 0.0000000000000000, -0.0027010300000000 ] - [ 0.0001626400000000, 0.0003723700000000, -0.0003495200000000 ] - [ 0.0001626400000000, -0.0003723700000000, -0.0003495200000000 ] - [ 0.0016970600000000, 0.0000000000000000, 0.0007237800000000 ] - [ 0.0004143100000000, 0.0000542800000000, 0.0001428100000000 ] - [ 0.0004143100000000, -0.0000542800000000, 0.0001428100000000 ] - [ -0.0021229100000000, 0.0000000000000000, -0.0035449100000000 ] - [ -0.0005571300000000, -0.0005573500000000, -0.0002450400000000 ] - [ -0.0005571300000000, 0.0005573500000000, -0.0002450400000000 ] - [ -0.0020950500000000, -0.0013742400000000, 0.0007520600000000 ] - [ -0.0020950500000000, 0.0013742400000000, 0.0007520600000000 ] - [ -0.0001627100000000, 0.0000000000000000, 0.0001260700000000 ] - [ 0.0023253500000000, 0.0018103400000000, 0.0012050000000000 ] - [ 0.0023253500000000, -0.0018103400000000, 0.0012050000000000 ] - [ 0.0004484400000000, 0.0000000000000000, 0.0001468200000000 ] - [ 0.0037406200000000, 0.0018285400000000, -0.0006446600000000 ] - [ 0.0037406200000000, -0.0018285400000000, -0.0006446600000000 ] - [ 0.0007737200000000, 0.0000000000000000, 0.0000394800000000 ] - [ -0.0013976300000000, -0.0000973400000000, 0.0001114000000000 ] - [ -0.0013976300000000, 0.0000973400000000, 0.0001114000000000 ] - [ -0.0003738300000000, 0.0000000000000000, 0.0000005900000000 ] - [ 0.0014252100000000, -0.0000458700000000, -0.0010439200000000 ] - [ 0.0014252100000000, 0.0000458700000000, -0.0010439200000000 ] - [ 0.0003466500000000, 0.0000000000000000, -0.0002380900000000 ] - [ -0.1395199900000000, 0.0000000000000000, -0.0593053500000000 ] - [ -0.0025245900000000, -0.0008875200000000, -0.0009218800000000 ] - [ -0.0025245900000000, 0.0008875200000000, -0.0009218800000000 ] - [ 0.0264862600000000, 0.0000000000000000, 0.0097970900000000 ] - [ 0.0019567000000000, 0.0005891700000000, -0.0003310200000000 ] - [ 0.0019567000000000, -0.0005891700000000, -0.0003310200000000 ] - [ -0.0011218900000000, 0.0001718800000000, 0.0006609800000000 ] - [ -0.0011218900000000, -0.0001718800000000, 0.0006609800000000 ] - [ -0.0002595300000000, 0.0000000000000000, 0.0003104300000000 ] - [ 0.0010535300000000, -0.0000569300000000, 0.0003521000000000 ] - [ 0.0010535300000000, 0.0000569300000000, 0.0003521000000000 ] - [ 0.0002865800000000, 0.0000000000000000, -0.0000102400000000 ] - [ 0.0170116200000000, 0.0000000000000000, 0.0159971200000000 ] - [ 0.0010948800000000, -0.0002609400000000, 0.0008233100000000 ] - [ 0.0010948800000000, 0.0002609400000000, 0.0008233100000000 ] - [ -0.0903852200000000, 0.0000000000000000, 0.0525840400000000 ] - [ -0.0008988200000000, 0.0005615700000000, 0.0001937700000000 ] - [ -0.0008988200000000, -0.0005615700000000, 0.0001937700000000 ] - [ 0.3606756300000000, 0.0000000000000000, 0.0003751300000000 ] - [ 0.0029214400000000, -0.0008904700000000, 0.0005102200000000 ] - [ 0.0029214400000000, 0.0008904700000000, 0.0005102200000000 ] - [ 0.0012866800000000, 0.0003233300000000, 0.0004116800000000 ] - [ 0.0012866800000000, -0.0003233300000000, 0.0004116800000000 ] - [ 0.0002094800000000, 0.0000000000000000, -0.0000790000000000 ] - [ 0.0017084100000000, -0.0002302300000000, -0.0000069100000000 ] - [ 0.0017084100000000, 0.0002302300000000, -0.0000069100000000 ] - [ -0.0000489400000000, 0.0000000000000000, -0.0000411900000000 ] - [ -0.0050115000000000, 0.0000000000000000, -0.0341336400000000 ] - [ 0.0008848600000000, 0.0010939000000000, 0.0005940300000000 ] - [ 0.0008848600000000, -0.0010939000000000, 0.0005940300000000 ] - [ -0.0004526900000000, 0.0005726800000000, -0.0012372500000000 ] - [ -0.0004526900000000, -0.0005726800000000, -0.0012372500000000 ] - [ -0.0002339200000000, 0.0000000000000000, -0.0001087200000000 ] - [ -0.0023106800000000, 0.0001838900000000, 0.0004816600000000 ] - [ -0.0023106800000000, -0.0001838900000000, 0.0004816600000000 ] - [ -0.0008891000000000, 0.0000000000000000, 0.0001084500000000 ] - [ -0.0744365000000000, 0.0000000000000000, -0.0113555700000000 ] - [ 0.0004050200000000, 0.0015581100000000, -0.0005916800000000 ] - [ 0.0004050200000000, -0.0015581100000000, -0.0005916800000000 ] - [ -0.0012224100000000, -0.0006797400000000, 0.0014276900000000 ] - [ -0.0012224100000000, 0.0006797400000000, 0.0014276900000000 ] - [ -0.0002853000000000, 0.0000000000000000, 0.0002699200000000 ] - [ -0.0539702600000000, 0.0000000000000000, 0.0415881500000000 ] - [ 0.0000969000000000, -0.0013892300000000, -0.0000897200000000 ] - [ 0.0000969000000000, 0.0013892300000000, -0.0000897200000000 ] - [ -0.0119121600000000, 0.0000000000000000, -0.0042008100000000 ] - [ -0.0010079400000000, -0.0007487700000000, -0.0000661300000000 ] - [ -0.0010079400000000, 0.0007487700000000, -0.0000661300000000 ] - [ -0.0253582300000000, 0.0000000000000000, -0.0073929600000000 ] - [ -0.0012359400000000, 0.0001575000000000, 0.0000550200000000 ] - [ -0.0012359400000000, -0.0001575000000000, 0.0000550200000000 ] - [ -0.0003031900000000, -0.0006634600000000, -0.0011850700000000 ] - [ -0.0003031900000000, 0.0006634600000000, -0.0011850700000000 ] - [ -0.0002119400000000, 0.0000000000000000, -0.0002960700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009747500000000, -0.0007702300000000, -0.0039309300000000 ] - [ -0.0006814900000000, -0.0007017000000000, 0.0038690600000000 ] - [ 0.0001517200000000, -0.0011491100000000, -0.0000410900000000 ] - [ -0.0001498200000000, 0.0004212500000000, 0.0000336300000000 ] - [ -0.0000967000000000, -0.0002880000000000, 0.0002325200000000 ] - [ -0.0002054800000000, -0.0002534800000000, -0.0001348400000000 ] - [ -0.0000919900000000, 0.0003617300000000, -0.0000552900000000 ] - [ -0.0002152200000000, -0.0002115300000000, 0.0001709700000000 ] - [ -0.0000262900000000, -0.0002089400000000, -0.0002222800000000 ] - [ -0.0001560100000000, 0.0005819400000000, -0.0000434700000000 ] - [ -0.0003036800000000, -0.0003044900000000, -0.0002616800000000 ] - [ -0.0000044200000000, -0.0002682600000000, 0.0001631400000000 ] - [ -0.0000801400000000, 0.0025426000000000, 0.0000354100000000 ] - [ 0.0004614700000000, -0.0008152400000000, -0.0007196000000000 ] - [ -0.0006862200000000, -0.0008057400000000, 0.0007578000000000 ] - [ 0.0013976100000000, 0.0020700500000000, 0.0007640800000000 ] - [ -0.0010746700000000, 0.0021944800000000, -0.0007457100000000 ] - [ 0.0000839400000000, -0.0013865500000000, -0.0000429400000000 ] - [ 0.0000962200000000, 0.0003826400000000, -0.0000426100000000 ] - [ 0.0001424400000000, 0.0004202900000000, 0.0000912000000000 ] - [ 0.0000930300000000, -0.0006427000000000, 0.0000432500000000 ] - [ -0.0001036000000000, 0.0003459200000000, -0.0000402400000000 ] - [ 0.0004058400000000, 0.0004072700000000, 0.0001447100000000 ] - [ 0.0001554500000000, -0.0007592500000000, 0.0000449000000000 ] - [ 0.0007130400000000, 0.0000874300000000, 0.0007868000000000 ] - [ -0.0007741300000000, 0.0000878700000000, -0.0006796300000000 ] - [ -0.0000293600000000, -0.0001395500000000, 0.0000598100000000 ] - [ -0.0000219300000000, 0.0000129300000000, 0.0000492700000000 ] - [ -0.0000339700000000, 0.0000141900000000, -0.0001788400000000 ] - [ -0.0000258600000000, -0.0000505600000000, -0.0000621800000000 ] - [ 0.0003594600000000, 0.0488266000000000, 0.0002932700000000 ] - [ 0.0035500900000000, -0.0011782300000000, 0.0020647500000000 ] - [ -0.0034452400000000, -0.0011658500000000, -0.0021615500000000 ] - [ 0.0000645800000000, -0.0004919700000000, 0.0001402400000000 ] - [ -0.0010074400000000, -0.0001127600000000, -0.0000143300000000 ] - [ 0.0010450100000000, -0.0001165100000000, 0.0001399700000000 ] - [ -0.0008713100000000, 0.0000773100000000, 0.0005954100000000 ] - [ 0.0009254500000000, 0.0000788800000000, -0.0002917600000000 ] - [ 0.0000242200000000, -0.0000697800000000, 0.0001546100000000 ] - [ 0.0004326000000000, 0.0000273900000000, 0.0001191400000000 ] - [ -0.0003962000000000, 0.0000294200000000, -0.0004356100000000 ] - [ 0.0000207100000000, -0.0000488300000000, -0.0001572400000000 ] - [ -0.0000351800000000, -0.0010965300000000, 0.0001532000000000 ] - [ 0.0004749100000000, 0.0000125200000000, 0.0005310600000000 ] - [ -0.0005104500000000, 0.0000107000000000, -0.0002135800000000 ] - [ -0.0004058000000000, 0.0290868200000000, 0.0003107700000000 ] - [ -0.0016087200000000, -0.0008698600000000, 0.0011188200000000 ] - [ 0.0015411000000000, -0.0008577200000000, -0.0014120900000000 ] - [ 0.0004459800000000, -0.0449951700000000, -0.0010965700000000 ] - [ -0.0003966000000000, 0.0053327800000000, -0.0014034000000000 ] - [ 0.0013478500000000, 0.0052789300000000, 0.0014593900000000 ] - [ -0.0002559600000000, -0.0002413800000000, -0.0005963300000000 ] - [ 0.0001874100000000, -0.0002418000000000, 0.0002816000000000 ] - [ -0.0000408500000000, 0.0004080200000000, -0.0001587000000000 ] - [ -0.0002535600000000, 0.0000043600000000, -0.0016810500000000 ] - [ -0.0007119600000000, 0.0000200600000000, 0.0016293100000000 ] - [ -0.0004660900000000, 0.0005065800000000, -0.0000320200000000 ] - [ 0.0001091400000000, -0.0183286000000000, 0.0002594500000000 ] - [ -0.0007366100000000, 0.0004161900000000, -0.0013050000000000 ] - [ 0.0007942300000000, 0.0004331100000000, 0.0016126700000000 ] - [ -0.0008480500000000, -0.0001454800000000, -0.0004807700000000 ] - [ 0.0004036500000000, -0.0001768200000000, 0.0007615300000000 ] - [ -0.0002163800000000, 0.0003879200000000, 0.0001166000000000 ] - [ -0.0006727100000000, -0.0001015200000000, -0.0002349700000000 ] - [ -0.0002886100000000, -0.0000915400000000, 0.0003164900000000 ] - [ -0.0004666800000000, 0.0001858800000000, 0.0000402900000000 ] - [ 0.0002795500000000, -0.0128534700000000, -0.0001316600000000 ] - [ -0.0012268800000000, 0.0004427200000000, -0.0002185300000000 ] - [ 0.0016556100000000, 0.0004205200000000, -0.0000526000000000 ] - [ 0.0001336200000000, -0.0001901300000000, -0.0000674200000000 ] - [ -0.0002062700000000, -0.0001843400000000, 0.0003982000000000 ] - [ -0.0000418300000000, 0.0004069500000000, 0.0001591100000000 ] - [ 0.0000619400000000, -0.0118089500000000, 0.0002058900000000 ] - [ 0.0015290500000000, 0.0007539200000000, -0.0005590500000000 ] - [ -0.0010592900000000, 0.0007278600000000, 0.0008200800000000 ] - [ 0.0000454300000000, -0.0017914400000000, -0.0001916500000000 ] - [ 0.0006878700000000, 0.0005939200000000, -0.0000599000000000 ] - [ -0.0006084400000000, 0.0006082600000000, -0.0002672900000000 ] - [ 0.0004495300000000, 0.0010272700000000, -0.0000419600000000 ] - [ 0.0006472200000000, -0.0000015800000000, -0.0005167400000000 ] - [ 0.0003203100000000, 0.0000232800000000, 0.0004321500000000 ] - [ 0.0001616800000000, -0.0001991900000000, -0.0006289000000000 ] - [ -0.0006164200000000, -0.0002361200000000, 0.0003683300000000 ] - [ -0.0002191900000000, 0.0002921600000000, -0.0001168900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010812000000000, -0.0033491100000000, -0.0001868100000000 ] - [ 0.0010812000000000, 0.0033491100000000, -0.0001868100000000 ] - [ 0.0001939100000000, 0.0000000000000000, 0.0001042700000000 ] - [ 0.0007817700000000, 0.0000000000000000, -0.0038564000000000 ] - [ -0.0000191600000000, 0.0002786300000000, -0.0005977000000000 ] - [ -0.0000191600000000, -0.0002786300000000, -0.0005977000000000 ] - [ 0.0002471900000000, 0.0000000000000000, -0.0023865700000000 ] - [ -0.0001364000000000, 0.0003270600000000, -0.0003871600000000 ] - [ -0.0001364000000000, -0.0003270600000000, -0.0003871600000000 ] - [ -0.0008164300000000, 0.0000000000000000, -0.0003033200000000 ] - [ -0.0003492700000000, -0.0001720500000000, -0.0001010000000000 ] - [ -0.0003492700000000, 0.0001720500000000, -0.0001010000000000 ] - [ 0.0040834100000000, 0.0000000000000000, -0.0025335400000000 ] - [ 0.0004820800000000, -0.0008427700000000, -0.0002173400000000 ] - [ 0.0004820800000000, 0.0008427700000000, -0.0002173400000000 ] - [ -0.0019518100000000, 0.0020028600000000, 0.0011536200000000 ] - [ -0.0019518100000000, -0.0020028600000000, 0.0011536200000000 ] - [ -0.0001299400000000, 0.0000000000000000, 0.0000843300000000 ] - [ -0.0012076600000000, -0.0022597600000000, -0.0004158100000000 ] - [ -0.0012076600000000, 0.0022597600000000, -0.0004158100000000 ] - [ 0.0000280800000000, 0.0000000000000000, -0.0000507100000000 ] - [ 0.0004365800000000, -0.0000949700000000, 0.0007510000000000 ] - [ 0.0004365800000000, 0.0000949700000000, 0.0007510000000000 ] - [ 0.0001844100000000, 0.0000000000000000, 0.0002233000000000 ] - [ -0.0018723300000000, 0.0001787100000000, -0.0038282500000000 ] - [ -0.0018723300000000, -0.0001787100000000, -0.0038282500000000 ] - [ -0.0002204800000000, 0.0000000000000000, -0.0006303000000000 ] - [ -0.0004496200000000, 0.0000496600000000, -0.0015964700000000 ] - [ -0.0004496200000000, -0.0000496600000000, -0.0015964700000000 ] - [ -0.0000447300000000, 0.0000000000000000, -0.0004266600000000 ] - [ 0.0507786200000000, 0.0000000000000000, 0.1039127900000000 ] - [ 0.0012139400000000, -0.0000141600000000, 0.0025780800000000 ] - [ 0.0012139400000000, 0.0000141600000000, 0.0025780800000000 ] - [ 0.0093818700000000, 0.0000000000000000, 0.0175097500000000 ] - [ -0.0000429400000000, 0.0002623400000000, 0.0013518900000000 ] - [ -0.0000429400000000, -0.0002623400000000, 0.0013518900000000 ] - [ 0.0023181000000000, -0.0000911300000000, -0.0015000400000000 ] - [ 0.0023181000000000, 0.0000911300000000, -0.0015000400000000 ] - [ 0.0003401000000000, 0.0000000000000000, -0.0001308500000000 ] - [ -0.0010217000000000, -0.0000429600000000, -0.0010576100000000 ] - [ -0.0010217000000000, 0.0000429600000000, -0.0010576100000000 ] - [ -0.0001960100000000, 0.0000000000000000, -0.0003558500000000 ] - [ 0.0028241700000000, 0.0000000000000000, 0.0055997100000000 ] - [ 0.0003608500000000, 0.0001286600000000, 0.0006378300000000 ] - [ 0.0003608500000000, -0.0001286600000000, 0.0006378300000000 ] - [ -0.0446390500000000, 0.0000000000000000, 0.0929137900000000 ] - [ -0.0009024900000000, -0.0000163300000000, 0.0007911900000000 ] - [ -0.0009024900000000, 0.0000163300000000, 0.0007911900000000 ] - [ 0.0060409600000000, 0.0000000000000000, -0.2461679100000000 ] - [ 0.0000143800000000, 0.0014222400000000, -0.0018518500000000 ] - [ 0.0000143800000000, -0.0014222400000000, -0.0018518500000000 ] - [ 0.0001139700000000, 0.0009506800000000, 0.0034413100000000 ] - [ 0.0001139700000000, -0.0009506800000000, 0.0034413100000000 ] - [ -0.0000325800000000, 0.0000000000000000, 0.0003917700000000 ] - [ -0.0005235500000000, -0.0016744700000000, 0.0043125600000000 ] - [ -0.0005235500000000, 0.0016744700000000, 0.0043125600000000 ] - [ -0.0004637400000000, 0.0000000000000000, 0.0003966900000000 ] - [ 0.0343250900000000, 0.0000000000000000, 0.0409390000000000 ] - [ -0.0001862100000000, -0.0013546700000000, -0.0012746200000000 ] - [ -0.0001862100000000, 0.0013546700000000, -0.0012746200000000 ] - [ 0.0008018500000000, -0.0004487700000000, 0.0020240800000000 ] - [ 0.0008018500000000, 0.0004487700000000, 0.0020240800000000 ] - [ -0.0001004100000000, 0.0000000000000000, 0.0004151500000000 ] - [ -0.0000426900000000, 0.0002711900000000, 0.0013477500000000 ] - [ -0.0000426900000000, -0.0002711900000000, 0.0013477500000000 ] - [ -0.0003990300000000, 0.0000000000000000, 0.0003275700000000 ] - [ -0.0127990300000000, 0.0000000000000000, -0.0175722200000000 ] - [ -0.0002348100000000, 0.0001605200000000, -0.0010367100000000 ] - [ -0.0002348100000000, -0.0001605200000000, -0.0010367100000000 ] - [ -0.0004090300000000, -0.0003657400000000, 0.0013854700000000 ] - [ -0.0004090300000000, 0.0003657400000000, 0.0013854700000000 ] - [ -0.0000848600000000, 0.0000000000000000, 0.0003933200000000 ] - [ -0.0411222000000000, 0.0000000000000000, 0.0141522500000000 ] - [ 0.0004727000000000, -0.0006991300000000, -0.0007503800000000 ] - [ 0.0004727000000000, 0.0006991300000000, -0.0007503800000000 ] - [ 0.0025522400000000, 0.0000000000000000, -0.0084017000000000 ] - [ 0.0004077900000000, 0.0002809300000000, -0.0011339300000000 ] - [ 0.0004077900000000, -0.0002809300000000, -0.0011339300000000 ] - [ -0.0068399200000000, 0.0000000000000000, -0.0059195600000000 ] - [ 0.0005773600000000, -0.0004838000000000, -0.0007229800000000 ] - [ 0.0005773600000000, 0.0004838000000000, -0.0007229800000000 ] - [ -0.0007158200000000, 0.0007936900000000, 0.0024371500000000 ] - [ -0.0007158200000000, -0.0007936900000000, 0.0024371500000000 ] - [ -0.0003040100000000, 0.0000000000000000, 0.0002653100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007934300000000, 0.0032826100000000, 0.0000608800000000 ] - [ -0.0007934300000000, -0.0032826100000000, 0.0000608800000000 ] - [ 0.0001107700000000, 0.0000000000000000, -0.0001987600000000 ] - [ -0.0010982700000000, 0.0000000000000000, 0.0039396000000000 ] - [ -0.0002840300000000, -0.0003215100000000, 0.0006880400000000 ] - [ -0.0002840300000000, 0.0003215100000000, 0.0006880400000000 ] - [ -0.0004240800000000, 0.0000000000000000, 0.0022705100000000 ] - [ -0.0001020800000000, -0.0003344100000000, 0.0003279800000000 ] - [ -0.0001020800000000, 0.0003344100000000, 0.0003279800000000 ] - [ 0.0005005200000000, 0.0000000000000000, 0.0002166800000000 ] - [ 0.0000423600000000, 0.0001303400000000, 0.0000071200000000 ] - [ 0.0000423600000000, -0.0001303400000000, 0.0000071200000000 ] - [ -0.0043072000000000, 0.0000000000000000, 0.0027032000000000 ] - [ -0.0007159600000000, 0.0008239700000000, 0.0002730900000000 ] - [ -0.0007159600000000, -0.0008239700000000, 0.0002730900000000 ] - [ 0.0022277000000000, -0.0020542900000000, -0.0011626300000000 ] - [ 0.0022277000000000, 0.0020542900000000, -0.0011626300000000 ] - [ 0.0003113000000000, 0.0000000000000000, -0.0001629400000000 ] - [ 0.0014514700000000, 0.0022474100000000, 0.0004537100000000 ] - [ 0.0014514700000000, -0.0022474100000000, 0.0004537100000000 ] - [ 0.0001542000000000, 0.0000000000000000, 0.0001303000000000 ] - [ -0.0001351400000000, 0.0000403100000000, -0.0006415900000000 ] - [ -0.0001351400000000, -0.0000403100000000, -0.0006415900000000 ] - [ 0.0001237200000000, 0.0000000000000000, -0.0001288300000000 ] - [ 0.0017957900000000, -0.0001767500000000, 0.0039167900000000 ] - [ 0.0017957900000000, 0.0001767500000000, 0.0039167900000000 ] - [ 0.0001624200000000, 0.0000000000000000, 0.0007477900000000 ] - [ 0.0004061500000000, -0.0000495700000000, 0.0014744200000000 ] - [ 0.0004061500000000, 0.0000495700000000, 0.0014744200000000 ] - [ -0.0000074100000000, 0.0000000000000000, 0.0003046300000000 ] - [ -0.0538110600000000, 0.0000000000000000, -0.1053500400000000 ] - [ -0.0011589000000000, 0.0000166700000000, -0.0027014800000000 ] - [ -0.0011589000000000, -0.0000166700000000, -0.0027014800000000 ] - [ -0.0092006500000000, 0.0000000000000000, -0.0172346200000000 ] - [ 0.0001026300000000, -0.0002596800000000, -0.0012176700000000 ] - [ 0.0001026300000000, 0.0002596800000000, -0.0012176700000000 ] - [ -0.0022614000000000, 0.0000901800000000, 0.0018014300000000 ] - [ -0.0022614000000000, -0.0000901800000000, 0.0018014300000000 ] - [ -0.0002935800000000, 0.0000000000000000, 0.0004404600000000 ] - [ 0.0010573700000000, 0.0000408700000000, 0.0007402900000000 ] - [ 0.0010573700000000, -0.0000408700000000, 0.0007402900000000 ] - [ 0.0002389400000000, 0.0000000000000000, 0.0000426000000000 ] - [ -0.0028945500000000, 0.0000000000000000, -0.0053287700000000 ] - [ -0.0004032200000000, -0.0001284400000000, -0.0003262200000000 ] - [ -0.0004032200000000, 0.0001284400000000, -0.0003262200000000 ] - [ 0.0494894800000000, 0.0000000000000000, -0.0959513800000000 ] - [ 0.0008549500000000, 0.0000173100000000, -0.0010985400000000 ] - [ 0.0008549500000000, -0.0000173100000000, -0.0010985400000000 ] - [ -0.0066814000000000, 0.0000000000000000, 0.2509251200000000 ] - [ 0.0009557700000000, -0.0014428200000000, 0.0019167800000000 ] - [ 0.0009557700000000, 0.0014428200000000, 0.0019167800000000 ] - [ -0.0001753100000000, -0.0009553400000000, -0.0037382200000000 ] - [ -0.0001753100000000, 0.0009553400000000, -0.0037382200000000 ] - [ -0.0000490400000000, 0.0000000000000000, -0.0007031000000000 ] - [ -0.0004395500000000, 0.0016371400000000, -0.0043471100000000 ] - [ -0.0004395500000000, -0.0016371400000000, -0.0043471100000000 ] - [ -0.0004732200000000, 0.0000000000000000, -0.0004694000000000 ] - [ -0.0350010300000000, 0.0000000000000000, -0.0414732100000000 ] - [ 0.0002576500000000, 0.0013413600000000, 0.0016048400000000 ] - [ 0.0002576500000000, -0.0013413600000000, 0.0016048400000000 ] - [ -0.0012396000000000, 0.0004726000000000, -0.0017420200000000 ] - [ -0.0012396000000000, -0.0004726000000000, -0.0017420200000000 ] - [ -0.0003336200000000, 0.0000000000000000, -0.0001844000000000 ] - [ -0.0009301700000000, -0.0002842200000000, -0.0012602700000000 ] - [ -0.0009301700000000, 0.0002842200000000, -0.0012602700000000 ] - [ -0.0005398400000000, 0.0000000000000000, -0.0002451800000000 ] - [ 0.0135405400000000, 0.0000000000000000, 0.0173302200000000 ] - [ 0.0006820300000000, -0.0001354100000000, 0.0007642300000000 ] - [ 0.0006820300000000, 0.0001354100000000, 0.0007642300000000 ] - [ 0.0003298600000000, 0.0003532300000000, -0.0010636100000000 ] - [ 0.0003298600000000, -0.0003532300000000, -0.0010636100000000 ] - [ 0.0000021200000000, 0.0000000000000000, -0.0000800500000000 ] - [ 0.0416775400000000, 0.0000000000000000, -0.0138669800000000 ] - [ -0.0000250800000000, 0.0007184800000000, 0.0010172000000000 ] - [ -0.0000250800000000, -0.0007184800000000, 0.0010172000000000 ] - [ -0.0024271900000000, 0.0000000000000000, 0.0080081600000000 ] - [ -0.0003356400000000, -0.0002919100000000, 0.0007982300000000 ] - [ -0.0003356400000000, 0.0002919100000000, 0.0007982300000000 ] - [ 0.0077442600000000, 0.0000000000000000, 0.0058526000000000 ] - [ 0.0003916000000000, 0.0004643100000000, 0.0006418500000000 ] - [ 0.0003916000000000, -0.0004643100000000, 0.0006418500000000 ] - [ 0.0002539000000000, -0.0007701000000000, -0.0027062200000000 ] - [ 0.0002539000000000, 0.0007701000000000, -0.0027062200000000 ] - [ -0.0001331300000000, 0.0000000000000000, -0.0004968000000000 ]- atom: 52 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037927400000000, 0.0000000000000000, -0.0023108200000000 ] - [ 0.0007597500000000, 0.0002406900000000, 0.0000788400000000 ] - [ 0.0007597500000000, -0.0002406900000000, 0.0000788400000000 ] - [ 0.0033720600000000, 0.0000733900000000, 0.0002558100000000 ] - [ -0.0000012000000000, 0.0000000000000000, 0.0000814200000000 ] - [ 0.0033720600000000, -0.0000733900000000, 0.0002558100000000 ] - [ 0.0015676300000000, -0.0016509400000000, -0.0007700300000000 ] - [ -0.0000149500000000, 0.0000000000000000, -0.0000786900000000 ] - [ 0.0015676300000000, 0.0016509400000000, -0.0007700300000000 ] - [ -0.0014694000000000, -0.0014898300000000, 0.0006480600000000 ] - [ -0.0003015800000000, 0.0000000000000000, 0.0000257100000000 ] - [ -0.0014694000000000, 0.0014898300000000, 0.0006480600000000 ] - [ -0.0010429900000000, 0.0011519000000000, -0.0006695900000000 ] - [ -0.0002197600000000, 0.0000000000000000, -0.0000559600000000 ] - [ -0.0010429900000000, -0.0011519000000000, -0.0006695900000000 ] - [ 0.0024152800000000, 0.0000000000000000, 0.0003832500000000 ] - [ 0.0005509900000000, -0.0001269700000000, -0.0000023000000000 ] - [ 0.0005509900000000, 0.0001269700000000, -0.0000023000000000 ] - [ -0.0021105200000000, 0.0000000000000000, 0.0003482400000000 ] - [ -0.0004848000000000, 0.0001384800000000, 0.0000617700000000 ] - [ -0.0004848000000000, -0.0001384800000000, 0.0000617700000000 ] - [ -0.0007690900000000, 0.0000000000000000, 0.0002697400000000 ] - [ -0.0001899700000000, -0.0000674600000000, 0.0000487600000000 ] - [ -0.0001899700000000, 0.0000674600000000, 0.0000487600000000 ] - [ 0.0619678600000000, 0.0000000000000000, -0.0095566300000000 ] - [ 0.0020010400000000, -0.0000294700000000, -0.0000420000000000 ] - [ 0.0020010400000000, 0.0000294700000000, -0.0000420000000000 ] - [ -0.0106307000000000, 0.0000000000000000, -0.0003385600000000 ] - [ -0.0018798800000000, -0.0000047000000000, -0.0001623300000000 ] - [ -0.0018798800000000, 0.0000047000000000, -0.0001623300000000 ] - [ -0.0000319600000000, -0.0000926000000000, 0.0018875900000000 ] - [ 0.0000087500000000, 0.0000000000000000, 0.0002554200000000 ] - [ -0.0000319600000000, 0.0000926000000000, 0.0018875900000000 ] - [ -0.0003599200000000, -0.0000207000000000, 0.0002359500000000 ] - [ 0.0000163500000000, 0.0000000000000000, 0.0002129300000000 ] - [ -0.0003599200000000, 0.0000207000000000, 0.0002359500000000 ] - [ -0.0065530900000000, 0.0000000000000000, -0.0001332600000000 ] - [ 0.0000216600000000, 0.0003140100000000, 0.0000342400000000 ] - [ 0.0000216600000000, -0.0003140100000000, 0.0000342400000000 ] - [ -0.0062874400000000, 0.0000000000000000, -0.0006865500000000 ] - [ -0.0000603100000000, -0.0003017900000000, -0.0001321500000000 ] - [ -0.0000603100000000, 0.0003017900000000, -0.0001321500000000 ] - [ -0.0011354700000000, 0.0000308300000000, -0.0003427900000000 ] - [ -0.0002885800000000, 0.0000000000000000, 0.0000279700000000 ] - [ -0.0011354700000000, -0.0000308300000000, -0.0003427900000000 ] - [ 0.0013722600000000, 0.0000475600000000, -0.0007669900000000 ] - [ 0.0002515500000000, 0.0000000000000000, -0.0002892400000000 ] - [ 0.0013722600000000, -0.0000475600000000, -0.0007669900000000 ] - [ -0.0008520600000000, -0.0002258800000000, 0.0001836900000000 ] - [ 0.0002288800000000, 0.0000000000000000, 0.0000420900000000 ] - [ -0.0008520600000000, 0.0002258800000000, 0.0001836900000000 ] - [ -0.0876039600000000, 0.0000000000000000, 0.0167270000000000 ] - [ -0.0014901600000000, -0.0000256800000000, -0.0001061400000000 ] - [ -0.0014901600000000, 0.0000256800000000, -0.0001061400000000 ] - [ 0.0047595900000000, 0.0000000000000000, 0.0345310700000000 ] - [ -0.0013189300000000, -0.0007641400000000, -0.0002576600000000 ] - [ -0.0013189300000000, 0.0007641400000000, -0.0002576600000000 ] - [ 0.0005716100000000, -0.0010704000000000, -0.0022751600000000 ] - [ 0.0000170600000000, 0.0000000000000000, -0.0000230900000000 ] - [ 0.0005716100000000, 0.0010704000000000, -0.0022751600000000 ] - [ 0.0056339200000000, 0.0000000000000000, -0.0381645000000000 ] - [ -0.0010364300000000, 0.0008632100000000, 0.0004346900000000 ] - [ -0.0010364300000000, -0.0008632100000000, 0.0004346900000000 ] - [ 0.0115255200000000, 0.0000000000000000, -0.0025000800000000 ] - [ 0.0005667000000000, 0.0006530700000000, -0.0003382900000000 ] - [ 0.0005667000000000, -0.0006530700000000, -0.0003382900000000 ] - [ 0.0014108700000000, -0.0000288100000000, -0.0004680700000000 ] - [ 0.0004655000000000, 0.0000000000000000, -0.0001579600000000 ] - [ 0.0014108700000000, 0.0000288100000000, -0.0004680700000000 ] - [ 0.0040713600000000, 0.0000000000000000, 0.0003244500000000 ] - [ 0.0006457600000000, 0.0000238300000000, 0.0002233900000000 ] - [ 0.0006457600000000, -0.0000238300000000, 0.0002233900000000 ] - [ -0.0009399200000000, 0.0005507600000000, 0.0013186800000000 ] - [ -0.0000038200000000, 0.0000000000000000, 0.0001687600000000 ] - [ -0.0009399200000000, -0.0005507600000000, 0.0013186800000000 ] - [ 0.0003278200000000, 0.0004949600000000, -0.0008278600000000 ] - [ 0.0000598000000000, 0.0000000000000000, -0.0002783900000000 ] - [ 0.0003278200000000, -0.0004949600000000, -0.0008278600000000 ] - [ 0.0016633600000000, 0.0001667200000000, 0.0003377500000000 ] - [ 0.0007259300000000, 0.0000000000000000, 0.0000089600000000 ] - [ 0.0016633600000000, -0.0001667200000000, 0.0003377500000000 ] - [ 0.0120823600000000, 0.0000000000000000, 0.0032780800000000 ] - [ 0.0008418100000000, -0.0007812300000000, 0.0003564800000000 ] - [ 0.0008418100000000, 0.0007812300000000, 0.0003564800000000 ]- atom: 52 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0034660400000000, 0.0000000000000000, 0.0022426700000000 ] - [ -0.0004572200000000, -0.0002255500000000, -0.0001732200000000 ] - [ -0.0004572200000000, 0.0002255500000000, -0.0001732200000000 ] - [ -0.0038455800000000, 0.0001127800000000, -0.0001258600000000 ] - [ -0.0003030600000000, 0.0000000000000000, 0.0000168800000000 ] - [ -0.0038455800000000, -0.0001127800000000, -0.0001258600000000 ] - [ -0.0016818200000000, 0.0017547100000000, 0.0007545000000000 ] - [ -0.0002240900000000, 0.0000000000000000, 0.0000272900000000 ] - [ -0.0016818200000000, -0.0017547100000000, 0.0007545000000000 ] - [ 0.0011772900000000, 0.0014803200000000, -0.0007440800000000 ] - [ 0.0000005000000000, 0.0000000000000000, -0.0001227500000000 ] - [ 0.0011772900000000, -0.0014803200000000, -0.0007440800000000 ] - [ 0.0008197800000000, -0.0011463600000000, 0.0007313900000000 ] - [ -0.0000206800000000, 0.0000000000000000, 0.0001067100000000 ] - [ 0.0008197800000000, 0.0011463600000000, 0.0007313900000000 ] - [ -0.0021766100000000, 0.0000000000000000, -0.0004654900000000 ] - [ -0.0003391400000000, 0.0001337400000000, -0.0000712100000000 ] - [ -0.0003391400000000, -0.0001337400000000, -0.0000712100000000 ] - [ 0.0023559400000000, 0.0000000000000000, -0.0003001000000000 ] - [ 0.0006978200000000, -0.0001361600000000, 0.0000077800000000 ] - [ 0.0006978200000000, 0.0001361600000000, 0.0000077800000000 ] - [ 0.0010741300000000, 0.0000000000000000, -0.0001782500000000 ] - [ 0.0004948200000000, 0.0000876500000000, 0.0000429900000000 ] - [ 0.0004948200000000, -0.0000876500000000, 0.0000429900000000 ] - [ -0.0621954100000000, 0.0000000000000000, 0.0112451200000000 ] - [ -0.0020556100000000, 0.0000334700000000, 0.0001701000000000 ] - [ -0.0020556100000000, -0.0000334700000000, 0.0001701000000000 ] - [ 0.0105722300000000, 0.0000000000000000, 0.0002455400000000 ] - [ 0.0018256000000000, 0.0000048400000000, 0.0000423100000000 ] - [ 0.0018256000000000, -0.0000048400000000, 0.0000423100000000 ] - [ 0.0000849000000000, 0.0000922400000000, -0.0020243800000000 ] - [ 0.0000450000000000, 0.0000000000000000, -0.0003816400000000 ] - [ 0.0000849000000000, -0.0000922400000000, -0.0020243800000000 ] - [ 0.0004098000000000, 0.0000202600000000, -0.0001269500000000 ] - [ 0.0000389600000000, 0.0000000000000000, -0.0000912700000000 ] - [ 0.0004098000000000, -0.0000202600000000, -0.0001269500000000 ] - [ 0.0065131600000000, 0.0000000000000000, 0.0005026200000000 ] - [ 0.0000166600000000, -0.0003131300000000, 0.0002825600000000 ] - [ 0.0000166600000000, 0.0003131300000000, 0.0002825600000000 ] - [ 0.0064153600000000, 0.0000000000000000, 0.0004678600000000 ] - [ 0.0001104100000000, 0.0003022400000000, -0.0001743500000000 ] - [ 0.0001104100000000, -0.0003022400000000, -0.0001743500000000 ] - [ 0.0010884600000000, -0.0000313600000000, 0.0006513400000000 ] - [ 0.0002440100000000, 0.0000000000000000, 0.0002822000000000 ] - [ 0.0010884600000000, 0.0000313600000000, 0.0006513400000000 ] - [ -0.0014123500000000, -0.0000490200000000, 0.0004495800000000 ] - [ -0.0002952000000000, 0.0000000000000000, -0.0000230000000000 ] - [ -0.0014123500000000, 0.0000490200000000, 0.0004495800000000 ] - [ 0.0017994900000000, 0.0002172800000000, -0.0001036500000000 ] - [ 0.0007336900000000, 0.0000000000000000, 0.0000281200000000 ] - [ 0.0017994900000000, -0.0002172800000000, -0.0001036500000000 ] - [ 0.0878814600000000, 0.0000000000000000, -0.0183254500000000 ] - [ 0.0014138100000000, 0.0000274800000000, -0.0002269100000000 ] - [ 0.0014138100000000, -0.0000274800000000, -0.0002269100000000 ] - [ -0.0055831100000000, 0.0000000000000000, -0.0347887400000000 ] - [ 0.0003740100000000, 0.0007660800000000, 0.0001837300000000 ] - [ 0.0003740100000000, -0.0007660800000000, 0.0001837300000000 ] - [ -0.0005009100000000, 0.0010725200000000, 0.0026122500000000 ] - [ 0.0000535900000000, 0.0000000000000000, 0.0003537900000000 ] - [ -0.0005009100000000, -0.0010725200000000, 0.0026122500000000 ] - [ -0.0062413700000000, 0.0000000000000000, 0.0381693200000000 ] - [ 0.0005892300000000, -0.0008843100000000, -0.0001852500000000 ] - [ 0.0005892300000000, 0.0008843100000000, -0.0001852500000000 ] - [ -0.0124506400000000, 0.0000000000000000, 0.0024824200000000 ] - [ -0.0015169000000000, -0.0006434700000000, 0.0004059700000000 ] - [ -0.0015169000000000, 0.0006434700000000, 0.0004059700000000 ] - [ -0.0009669300000000, 0.0000423800000000, 0.0002223300000000 ] - [ -0.0000122900000000, 0.0000000000000000, -0.0001139800000000 ] - [ -0.0009669300000000, -0.0000423800000000, 0.0002223300000000 ] - [ -0.0041427200000000, 0.0000000000000000, -0.0000214400000000 ] - [ -0.0007225800000000, -0.0000200300000000, 0.0000974800000000 ] - [ -0.0007225800000000, 0.0000200300000000, 0.0000974800000000 ] - [ 0.0013898700000000, -0.0005281500000000, -0.0010484200000000 ] - [ 0.0004541200000000, 0.0000000000000000, 0.0001053200000000 ] - [ 0.0013898700000000, 0.0005281500000000, -0.0010484200000000 ] - [ -0.0002515800000000, -0.0005032600000000, 0.0005205500000000 ] - [ 0.0000104200000000, 0.0000000000000000, -0.0000473000000000 ] - [ -0.0002515800000000, 0.0005032600000000, 0.0005205500000000 ] - [ -0.0007146700000000, -0.0001730000000000, -0.0004028700000000 ] - [ 0.0002379400000000, 0.0000000000000000, -0.0000812100000000 ] - [ -0.0007146700000000, 0.0001730000000000, -0.0004028700000000 ] - [ -0.0126029700000000, 0.0000000000000000, -0.0036371000000000 ] - [ -0.0012848500000000, 0.0007700700000000, -0.0006167600000000 ] - [ -0.0012848500000000, -0.0007700700000000, -0.0006167600000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001566400000000, 0.0042862500000000, -0.0000701900000000 ] - [ 0.0004316900000000, -0.0014484400000000, -0.0013291400000000 ] - [ -0.0001243000000000, -0.0014663400000000, 0.0012203100000000 ] - [ 0.0000318400000000, 0.0038518100000000, 0.0002825600000000 ] - [ -0.0001469200000000, -0.0017803200000000, 0.0000469500000000 ] - [ -0.0005395700000000, 0.0036543300000000, -0.0001668100000000 ] - [ -0.0023707900000000, 0.0017073900000000, -0.0005531900000000 ] - [ -0.0001231900000000, -0.0017169000000000, -0.0000281100000000 ] - [ 0.0022654500000000, 0.0015812300000000, 0.0005302200000000 ] - [ -0.0004653800000000, 0.0004316700000000, 0.0004159800000000 ] - [ -0.0001540600000000, -0.0009313700000000, -0.0000463600000000 ] - [ 0.0001664700000000, 0.0004245500000000, -0.0005082600000000 ] - [ 0.0000088000000000, 0.0004748900000000, 0.0001737000000000 ] - [ -0.0001148200000000, -0.0008119100000000, 0.0000255900000000 ] - [ -0.0002203200000000, 0.0004565100000000, -0.0001135600000000 ] - [ 0.0001168100000000, 0.0004328200000000, -0.0000398300000000 ] - [ 0.0000838800000000, -0.0003004000000000, 0.0001969700000000 ] - [ 0.0001199400000000, -0.0003134500000000, -0.0002591600000000 ] - [ 0.0001188500000000, 0.0011271100000000, 0.0000292500000000 ] - [ 0.0002277100000000, -0.0005349800000000, -0.0002340800000000 ] - [ -0.0000175500000000, -0.0005427200000000, 0.0002986500000000 ] - [ 0.0001541000000000, 0.0005979200000000, 0.0000430300000000 ] - [ 0.0001426300000000, -0.0002936700000000, 0.0001112600000000 ] - [ 0.0001644300000000, -0.0003186100000000, -0.0000181500000000 ] - [ -0.0000501300000000, 0.0568000600000000, 0.0009653400000000 ] - [ -0.0002689600000000, -0.0012024100000000, 0.0052220200000000 ] - [ 0.0002130800000000, -0.0011908700000000, -0.0050412800000000 ] - [ -0.0000255100000000, -0.0005337400000000, -0.0000655600000000 ] - [ 0.0000193800000000, 0.0000378100000000, 0.0009305200000000 ] - [ -0.0000726500000000, 0.0000331200000000, -0.0010428500000000 ] - [ 0.0000262100000000, 0.0001654600000000, -0.0016133500000000 ] - [ 0.0000276700000000, -0.0001636300000000, -0.0000656400000000 ] - [ 0.0000242400000000, 0.0001660400000000, 0.0014778200000000 ] - [ -0.0017880800000000, 0.0001784300000000, -0.0011883900000000 ] - [ 0.0000248300000000, -0.0001800000000000, 0.0000604500000000 ] - [ 0.0018351800000000, 0.0001797100000000, 0.0012970600000000 ] - [ -0.0000150000000000, 0.0023658300000000, 0.0001756400000000 ] - [ 0.0006185300000000, -0.0002990300000000, 0.0001797600000000 ] - [ -0.0005670300000000, -0.0002998000000000, 0.0001322300000000 ] - [ 0.0000598100000000, 0.0020245600000000, -0.0001269600000000 ] - [ -0.0006190400000000, -0.0002913700000000, -0.0001432100000000 ] - [ 0.0006556300000000, -0.0002918900000000, -0.0001683500000000 ] - [ -0.0001641100000000, 0.0000451300000000, -0.0000334200000000 ] - [ -0.0000223500000000, -0.0000772700000000, 0.0001549200000000 ] - [ 0.0001176600000000, 0.0000453100000000, 0.0003422800000000 ] - [ 0.0008826200000000, 0.0000878400000000, -0.0009240800000000 ] - [ -0.0000206200000000, -0.0001380400000000, -0.0001573100000000 ] - [ -0.0009202400000000, 0.0000875000000000, 0.0006058800000000 ] - [ 0.0001355400000000, -0.0002452000000000, 0.0009923300000000 ] - [ 0.0004807300000000, 0.0004002400000000, 0.0000357400000000 ] - [ 0.0008108400000000, -0.0002306600000000, -0.0009121300000000 ] - [ 0.0000999600000000, -0.0443988500000000, -0.0013826000000000 ] - [ -0.0000083900000000, 0.0067865500000000, -0.0023351900000000 ] - [ -0.0000682200000000, 0.0067127500000000, 0.0019921800000000 ] - [ -0.0004188400000000, -0.0183365100000000, 0.0000804800000000 ] - [ -0.0015873000000000, 0.0004289100000000, -0.0013916800000000 ] - [ 0.0006270200000000, 0.0004276500000000, 0.0013058400000000 ] - [ -0.0010334200000000, -0.0000785500000000, 0.0024410300000000 ] - [ 0.0000332100000000, 0.0009036500000000, 0.0001697100000000 ] - [ 0.0011037000000000, -0.0000664100000000, -0.0021024900000000 ] - [ -0.0003050400000000, -0.0193849200000000, 0.0002597500000000 ] - [ 0.0009973100000000, 0.0004644800000000, -0.0014310800000000 ] - [ -0.0014279900000000, 0.0004863000000000, 0.0016651200000000 ] - [ -0.0005021900000000, -0.0017990300000000, 0.0000202300000000 ] - [ 0.0002697000000000, 0.0006070800000000, -0.0002528900000000 ] - [ -0.0012089800000000, 0.0006023800000000, 0.0003224500000000 ] - [ -0.0001878600000000, -0.0002165200000000, 0.0007999400000000 ] - [ 0.0002264700000000, 0.0003526700000000, -0.0001355900000000 ] - [ 0.0006332900000000, -0.0002269500000000, -0.0010462900000000 ] - [ -0.0000353900000000, -0.0001469600000000, 0.0001692100000000 ] - [ -0.0000569800000000, 0.0001567100000000, -0.0005833400000000 ] - [ -0.0000192100000000, 0.0001590800000000, 0.0008990800000000 ] - [ 0.0013419000000000, 0.0001513900000000, 0.0030879500000000 ] - [ 0.0002271100000000, 0.0009250500000000, 0.0001409100000000 ] - [ -0.0008911600000000, 0.0001418800000000, -0.0028118300000000 ] - [ 0.0005402900000000, -0.0003656400000000, 0.0011335400000000 ] - [ 0.0000362100000000, 0.0004757200000000, -0.0001639500000000 ] - [ -0.0004642000000000, -0.0003495200000000, -0.0014390100000000 ] - [ 0.0011367900000000, -0.0001885000000000, 0.0003296700000000 ] - [ 0.0004836700000000, 0.0003991400000000, -0.0000361700000000 ] - [ -0.0001880800000000, -0.0001783200000000, -0.0003940200000000 ] - [ -0.0002097500000000, -0.0020642700000000, -0.0001481100000000 ] - [ -0.0010763400000000, 0.0007814200000000, -0.0004862700000000 ] - [ 0.0006221500000000, 0.0007976700000000, 0.0002263400000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0023803400000000, 0.0000000000000000, 0.0154531700000000 ] - [ 0.0004239000000000, -0.0016402100000000, -0.0004488300000000 ] - [ 0.0004239000000000, 0.0016402100000000, -0.0004488300000000 ] - [ 0.0019991800000000, -0.0008279900000000, 0.0053390000000000 ] - [ 0.0001230800000000, 0.0000000000000000, 0.0006606600000000 ] - [ 0.0019991800000000, 0.0008279900000000, 0.0053390000000000 ] - [ -0.0033367300000000, -0.0020648300000000, 0.0038915100000000 ] - [ -0.0004307400000000, 0.0000000000000000, 0.0005162500000000 ] - [ -0.0033367300000000, 0.0020648300000000, 0.0038915100000000 ] - [ 0.0019214300000000, 0.0030961300000000, -0.0009853500000000 ] - [ -0.0001021200000000, 0.0000000000000000, -0.0002978500000000 ] - [ 0.0019214300000000, -0.0030961300000000, -0.0009853500000000 ] - [ -0.0018853300000000, 0.0027705200000000, -0.0018272600000000 ] - [ -0.0001525300000000, 0.0000000000000000, -0.0004180400000000 ] - [ -0.0018853300000000, -0.0027705200000000, -0.0018272600000000 ] - [ 0.0003750100000000, 0.0000000000000000, -0.0061790600000000 ] - [ 0.0001214500000000, 0.0005865800000000, -0.0012225100000000 ] - [ 0.0001214500000000, -0.0005865800000000, -0.0012225100000000 ] - [ 0.0010921500000000, 0.0000000000000000, 0.0010855700000000 ] - [ 0.0003469000000000, -0.0003392300000000, 0.0005433500000000 ] - [ 0.0003469000000000, 0.0003392300000000, 0.0005433500000000 ] - [ 0.0005600800000000, 0.0000000000000000, -0.0019204200000000 ] - [ 0.0002176800000000, 0.0001032600000000, -0.0006371800000000 ] - [ 0.0002176800000000, -0.0001032600000000, -0.0006371800000000 ] - [ -0.0059372100000000, 0.0000000000000000, 0.2799476600000000 ] - [ -0.0002915400000000, 0.0009341500000000, 0.0045953600000000 ] - [ -0.0002915400000000, -0.0009341500000000, 0.0045953600000000 ] - [ -0.0001152300000000, 0.0000000000000000, 0.0006653700000000 ] - [ 0.0000268100000000, 0.0003495400000000, 0.0008741800000000 ] - [ 0.0000268100000000, -0.0003495400000000, 0.0008741800000000 ] - [ -0.0000018300000000, 0.0000431200000000, -0.0045509600000000 ] - [ 0.0001521200000000, 0.0000000000000000, -0.0008011200000000 ] - [ -0.0000018300000000, -0.0000431200000000, -0.0045509600000000 ] - [ -0.0044346000000000, -0.0000270200000000, -0.0051290700000000 ] - [ -0.0005113300000000, 0.0000000000000000, -0.0009724900000000 ] - [ -0.0044346000000000, 0.0000270200000000, -0.0051290700000000 ] - [ -0.0129006800000000, 0.0000000000000000, 0.0101582400000000 ] - [ -0.0004274800000000, 0.0001981800000000, 0.0008670200000000 ] - [ -0.0004274800000000, -0.0001981800000000, 0.0008670200000000 ] - [ 0.0118417500000000, 0.0000000000000000, 0.0112189200000000 ] - [ 0.0004519100000000, 0.0001524100000000, 0.0005430000000000 ] - [ 0.0004519100000000, -0.0001524100000000, 0.0005430000000000 ] - [ -0.0004514600000000, 0.0000176800000000, -0.0005712900000000 ] - [ -0.0001278000000000, 0.0000000000000000, -0.0000311300000000 ] - [ -0.0004514600000000, -0.0000176800000000, -0.0005712900000000 ] - [ 0.0023244700000000, -0.0002145700000000, -0.0025103400000000 ] - [ 0.0002556900000000, 0.0000000000000000, -0.0004734700000000 ] - [ 0.0023244700000000, 0.0002145700000000, -0.0025103400000000 ] - [ -0.0001073100000000, -0.0004396200000000, 0.0036202400000000 ] - [ 0.0004034800000000, 0.0000000000000000, 0.0005825200000000 ] - [ -0.0001073100000000, 0.0004396200000000, 0.0036202400000000 ] - [ 0.0171246400000000, 0.0000000000000000, -0.4050116100000000 ] - [ 0.0000218800000000, 0.0021398800000000, -0.0038141600000000 ] - [ 0.0000218800000000, -0.0021398800000000, -0.0038141600000000 ] - [ 0.0334646900000000, 0.0000000000000000, 0.0407810500000000 ] - [ -0.0009003000000000, -0.0014515100000000, -0.0014685400000000 ] - [ -0.0009003000000000, 0.0014515100000000, -0.0014685400000000 ] - [ -0.0024090100000000, 0.0022749300000000, 0.0040897400000000 ] - [ -0.0001526400000000, 0.0000000000000000, 0.0004447800000000 ] - [ -0.0024090100000000, -0.0022749300000000, 0.0040897400000000 ] - [ -0.0380343000000000, 0.0000000000000000, 0.0422059700000000 ] - [ 0.0003572800000000, -0.0016745200000000, -0.0014021300000000 ] - [ 0.0003572800000000, 0.0016745200000000, -0.0014021300000000 ] - [ -0.0045028100000000, 0.0000000000000000, -0.0081235400000000 ] - [ -0.0003803100000000, -0.0001010900000000, -0.0009236100000000 ] - [ -0.0003803100000000, 0.0001010900000000, -0.0009236100000000 ] - [ -0.0004657100000000, -0.0003997200000000, 0.0026078900000000 ] - [ 0.0000832300000000, 0.0000000000000000, 0.0004248700000000 ] - [ -0.0004657100000000, 0.0003997200000000, 0.0026078900000000 ] - [ -0.0002057800000000, 0.0000000000000000, -0.0004819600000000 ] - [ -0.0000998100000000, -0.0007390600000000, -0.0002279300000000 ] - [ -0.0000998100000000, 0.0007390600000000, -0.0002279300000000 ] - [ 0.0031673600000000, 0.0033938900000000, 0.0067543500000000 ] - [ 0.0005144000000000, 0.0000000000000000, 0.0006659000000000 ] - [ 0.0031673600000000, -0.0033938900000000, 0.0067543500000000 ] - [ 0.0007137400000000, -0.0012817600000000, 0.0052945900000000 ] - [ 0.0001490500000000, 0.0000000000000000, 0.0007876900000000 ] - [ 0.0007137400000000, 0.0012817600000000, 0.0052945900000000 ] - [ 0.0017334300000000, 0.0002289800000000, 0.0011809100000000 ] - [ 0.0005950500000000, 0.0000000000000000, 0.0001956900000000 ] - [ 0.0017334300000000, -0.0002289800000000, 0.0011809100000000 ] - [ 0.0024129600000000, 0.0000000000000000, -0.0076231200000000 ] - [ -0.0004329200000000, -0.0000839500000000, -0.0012122100000000 ] - [ -0.0004329200000000, 0.0000839500000000, -0.0012122100000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0023862800000000, 0.0000000000000000, -0.0142971300000000 ] - [ -0.0001173800000000, 0.0016565400000000, 0.0003693100000000 ] - [ -0.0001173800000000, -0.0016565400000000, 0.0003693100000000 ] - [ -0.0023260000000000, 0.0008172300000000, -0.0052514500000000 ] - [ -0.0004352400000000, 0.0000000000000000, -0.0005648200000000 ] - [ -0.0023260000000000, -0.0008172300000000, -0.0052514500000000 ] - [ 0.0031800600000000, 0.0021042500000000, -0.0039305300000000 ] - [ 0.0001980700000000, 0.0000000000000000, -0.0005646100000000 ] - [ 0.0031800600000000, -0.0021042500000000, -0.0039305300000000 ] - [ -0.0022378200000000, -0.0031332700000000, 0.0008852500000000 ] - [ -0.0002020900000000, 0.0000000000000000, 0.0002008000000000 ] - [ -0.0022378200000000, 0.0031332700000000, 0.0008852500000000 ] - [ 0.0016906000000000, -0.0027951200000000, 0.0018929400000000 ] - [ -0.0000827600000000, 0.0000000000000000, 0.0004647600000000 ] - [ 0.0016906000000000, 0.0027951200000000, 0.0018929400000000 ] - [ -0.0001436800000000, 0.0000000000000000, 0.0061545800000000 ] - [ 0.0000856500000000, -0.0005908900000000, 0.0011550600000000 ] - [ 0.0000856500000000, 0.0005908900000000, 0.0011550600000000 ] - [ -0.0008552600000000, 0.0000000000000000, -0.0010233100000000 ] - [ -0.0001375400000000, 0.0003432300000000, -0.0004695300000000 ] - [ -0.0001375400000000, -0.0003432300000000, -0.0004695300000000 ] - [ -0.0002585700000000, 0.0000000000000000, 0.0020232000000000 ] - [ 0.0000899300000000, -0.0000876400000000, 0.0007291000000000 ] - [ 0.0000899300000000, 0.0000876400000000, 0.0007291000000000 ] - [ 0.0068453800000000, 0.0000000000000000, -0.3014817800000000 ] - [ 0.0002396000000000, -0.0009264500000000, -0.0045302600000000 ] - [ 0.0002396000000000, 0.0009264500000000, -0.0045302600000000 ] - [ 0.0000635200000000, 0.0000000000000000, -0.0008402800000000 ] - [ -0.0000825400000000, -0.0003504300000000, -0.0010140300000000 ] - [ -0.0000825400000000, 0.0003504300000000, -0.0010140300000000 ] - [ 0.0000657200000000, -0.0000460400000000, 0.0044487200000000 ] - [ -0.0000979400000000, 0.0000000000000000, 0.0006853400000000 ] - [ 0.0000657200000000, 0.0000460400000000, 0.0044487200000000 ] - [ 0.0044874600000000, 0.0000265900000000, 0.0052666200000000 ] - [ 0.0005693200000000, 0.0000000000000000, 0.0011031400000000 ] - [ 0.0044874600000000, -0.0000265900000000, 0.0052666200000000 ] - [ 0.0130051900000000, 0.0000000000000000, -0.0099559700000000 ] - [ 0.0004701400000000, -0.0001973800000000, -0.0005595600000000 ] - [ 0.0004701400000000, 0.0001973800000000, -0.0005595600000000 ] - [ -0.0118475900000000, 0.0000000000000000, -0.0116480400000000 ] - [ -0.0004053200000000, -0.0001514200000000, -0.0008580200000000 ] - [ -0.0004053200000000, 0.0001514200000000, -0.0008580200000000 ] - [ 0.0004093300000000, -0.0000183200000000, 0.0008857100000000 ] - [ 0.0000848300000000, 0.0000000000000000, 0.0003435900000000 ] - [ 0.0004093300000000, 0.0000183200000000, 0.0008857100000000 ] - [ -0.0023722900000000, 0.0002119300000000, 0.0022019000000000 ] - [ -0.0003008600000000, 0.0000000000000000, 0.0001647100000000 ] - [ -0.0023722900000000, -0.0002119300000000, 0.0022019000000000 ] - [ 0.0010524300000000, 0.0004391000000000, -0.0035623000000000 ] - [ 0.0005622500000000, 0.0000000000000000, -0.0005130000000000 ] - [ 0.0010524300000000, -0.0004391000000000, -0.0035623000000000 ] - [ -0.0179689700000000, 0.0000000000000000, 0.4265250600000000 ] - [ -0.0000986600000000, -0.0021812800000000, 0.0035101500000000 ] - [ -0.0000986600000000, 0.0021812800000000, 0.0035101500000000 ] - [ -0.0350659000000000, 0.0000000000000000, -0.0416250400000000 ] - [ -0.0000413100000000, 0.0014672300000000, 0.0014154700000000 ] - [ -0.0000413100000000, -0.0014672300000000, 0.0014154700000000 ] - [ 0.0024794600000000, -0.0022746100000000, -0.0037899500000000 ] - [ 0.0002249300000000, 0.0000000000000000, -0.0001229400000000 ] - [ 0.0024794600000000, 0.0022746100000000, -0.0037899500000000 ] - [ 0.0382100000000000, 0.0000000000000000, -0.0425938100000000 ] - [ -0.0008134100000000, 0.0016685300000000, 0.0016761300000000 ] - [ -0.0008134100000000, -0.0016685300000000, 0.0016761300000000 ] - [ 0.0035330300000000, 0.0000000000000000, 0.0082860900000000 ] - [ -0.0005767000000000, 0.0001066200000000, 0.0010055700000000 ] - [ -0.0005767000000000, -0.0001066200000000, 0.0010055700000000 ] - [ 0.0009089400000000, 0.0004172700000000, -0.0028693900000000 ] - [ 0.0003716700000000, 0.0000000000000000, -0.0006997600000000 ] - [ 0.0009089400000000, -0.0004172700000000, -0.0028693900000000 ] - [ 0.0001370400000000, 0.0000000000000000, 0.0008522300000000 ] - [ 0.0000243700000000, 0.0007505700000000, 0.0005642000000000 ] - [ 0.0000243700000000, -0.0007505700000000, 0.0005642000000000 ] - [ -0.0027185100000000, -0.0033613300000000, -0.0064985700000000 ] - [ -0.0000662000000000, 0.0000000000000000, -0.0003995200000000 ] - [ -0.0027185100000000, 0.0033613300000000, -0.0064985700000000 ] - [ -0.0006331000000000, 0.0012856800000000, -0.0056299100000000 ] - [ -0.0000792300000000, 0.0000000000000000, -0.0011171100000000 ] - [ -0.0006331000000000, -0.0012856800000000, -0.0056299100000000 ] - [ -0.0007789900000000, -0.0002360800000000, -0.0012647400000000 ] - [ 0.0003727800000000, 0.0000000000000000, -0.0002745400000000 ] - [ -0.0007789900000000, 0.0002360800000000, -0.0012647400000000 ] - [ -0.0028398600000000, 0.0000000000000000, 0.0074298400000000 ] - [ -0.0000042000000000, 0.0000662100000000, 0.0009662800000000 ] - [ -0.0000042000000000, -0.0000662100000000, 0.0009662800000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001215900000000, 0.0000000000000000, 0.0026877700000000 ] - [ 0.0002600100000000, 0.0004377600000000, 0.0002214400000000 ] - [ 0.0002600100000000, -0.0004377600000000, 0.0002214400000000 ] - [ -0.0026082000000000, 0.0023732200000000, 0.0013734400000000 ] - [ -0.0005281700000000, 0.0000000000000000, 0.0001689700000000 ] - [ -0.0026082000000000, -0.0023732200000000, 0.0013734400000000 ] - [ 0.0038517900000000, -0.0004680400000000, -0.0015080300000000 ] - [ 0.0004576900000000, 0.0000000000000000, -0.0001403800000000 ] - [ 0.0038517900000000, 0.0004680400000000, -0.0015080300000000 ] - [ 0.0068871100000000, 0.0048487300000000, -0.0017845200000000 ] - [ 0.0001245500000000, 0.0000000000000000, 0.0000717500000000 ] - [ 0.0068871100000000, -0.0048487300000000, -0.0017845200000000 ] - [ -0.0033227200000000, 0.0016077700000000, -0.0010784000000000 ] - [ -0.0006846000000000, 0.0000000000000000, -0.0000131300000000 ] - [ -0.0033227200000000, -0.0016077700000000, -0.0010784000000000 ] - [ 0.0062215900000000, 0.0000000000000000, 0.0024763400000000 ] - [ 0.0008507300000000, 0.0002597500000000, -0.0001747100000000 ] - [ 0.0008507300000000, -0.0002597500000000, -0.0001747100000000 ] - [ -0.0023134600000000, 0.0000000000000000, -0.0020831200000000 ] - [ -0.0003933200000000, -0.0001844000000000, -0.0001914000000000 ] - [ -0.0003933200000000, 0.0001844000000000, -0.0001914000000000 ] - [ -0.0014477000000000, 0.0000000000000000, 0.0022876400000000 ] - [ -0.0001880200000000, -0.0003304100000000, 0.0003700400000000 ] - [ -0.0001880200000000, 0.0003304100000000, 0.0003700400000000 ] - [ 0.2039948000000000, 0.0000000000000000, -0.0905247500000000 ] - [ 0.0025929800000000, 0.0008820300000000, -0.0010393100000000 ] - [ 0.0025929800000000, -0.0008820300000000, -0.0010393100000000 ] - [ -0.0237627800000000, 0.0000000000000000, 0.0055648600000000 ] - [ -0.0019999300000000, -0.0005369800000000, -0.0007002300000000 ] - [ -0.0019999300000000, 0.0005369800000000, -0.0007002300000000 ] - [ -0.0015876600000000, 0.0000129200000000, 0.0004060100000000 ] - [ -0.0004010600000000, 0.0000000000000000, 0.0001383500000000 ] - [ -0.0015876600000000, -0.0000129200000000, 0.0004060100000000 ] - [ 0.0019822100000000, 0.0001740500000000, 0.0020118000000000 ] - [ 0.0004980100000000, 0.0000000000000000, 0.0004609400000000 ] - [ 0.0019822100000000, -0.0001740500000000, 0.0020118000000000 ] - [ -0.0151765500000000, 0.0000000000000000, 0.0175105000000000 ] - [ -0.0011081100000000, 0.0002906700000000, 0.0007752100000000 ] - [ -0.0011081100000000, -0.0002906700000000, 0.0007752100000000 ] - [ -0.0144781700000000, 0.0000000000000000, -0.0266430700000000 ] - [ 0.0009127200000000, -0.0005380400000000, 0.0001784900000000 ] - [ 0.0009127200000000, 0.0005380400000000, 0.0001784900000000 ] - [ -0.0009188500000000, -0.0000384900000000, -0.0002042300000000 ] - [ -0.0002254700000000, 0.0000000000000000, 0.0000781200000000 ] - [ -0.0009188500000000, 0.0000384900000000, -0.0002042300000000 ] - [ 0.0007728100000000, 0.0000780100000000, -0.0004374600000000 ] - [ 0.0001719500000000, 0.0000000000000000, -0.0002225600000000 ] - [ 0.0007728100000000, -0.0000780100000000, -0.0004374600000000 ] - [ 0.0007029200000000, -0.0006307800000000, 0.0010579000000000 ] - [ 0.0004977500000000, 0.0000000000000000, 0.0001525800000000 ] - [ 0.0007029200000000, 0.0006307800000000, 0.0010579000000000 ] - [ 0.0060269000000000, 0.0000000000000000, -0.0382324500000000 ] - [ -0.0008452600000000, -0.0012135500000000, 0.0004165500000000 ] - [ -0.0008452600000000, 0.0012135500000000, 0.0004165500000000 ] - [ 0.0726486600000000, 0.0000000000000000, -0.0131380200000000 ] - [ -0.0006357000000000, -0.0014338300000000, -0.0004939800000000 ] - [ -0.0006357000000000, 0.0014338300000000, -0.0004939800000000 ] - [ 0.0012298700000000, -0.0004088500000000, -0.0005228600000000 ] - [ 0.0002752300000000, 0.0000000000000000, 0.0000220900000000 ] - [ 0.0012298700000000, 0.0004088500000000, -0.0005228600000000 ] - [ -0.3325492100000000, 0.0000000000000000, 0.1167147600000000 ] - [ -0.0027306600000000, 0.0008841800000000, 0.0006912700000000 ] - [ -0.0027306600000000, -0.0008841800000000, 0.0006912700000000 ] - [ 0.0541609000000000, 0.0000000000000000, 0.0418571900000000 ] - [ -0.0003594200000000, 0.0012995700000000, -0.0002141100000000 ] - [ -0.0003594200000000, -0.0012995700000000, -0.0002141100000000 ] - [ 0.0018889100000000, 0.0001584300000000, -0.0005422000000000 ] - [ 0.0006499900000000, 0.0000000000000000, -0.0003075500000000 ] - [ 0.0018889100000000, -0.0001584300000000, -0.0005422000000000 ] - [ 0.0123373700000000, 0.0000000000000000, -0.0024699800000000 ] - [ 0.0010232000000000, 0.0008510500000000, 0.0003767500000000 ] - [ 0.0010232000000000, -0.0008510500000000, 0.0003767500000000 ] - [ -0.0019064400000000, -0.0005908900000000, -0.0013039200000000 ] - [ -0.0002244700000000, 0.0000000000000000, -0.0000967300000000 ] - [ -0.0019064400000000, 0.0005908900000000, -0.0013039200000000 ] - [ -0.0011360900000000, 0.0011097700000000, -0.0030844900000000 ] - [ -0.0001946600000000, 0.0000000000000000, -0.0004528400000000 ] - [ -0.0011360900000000, -0.0011097700000000, -0.0030844900000000 ] - [ 0.0005513300000000, 0.0003885500000000, 0.0004567100000000 ] - [ 0.0004759600000000, 0.0000000000000000, 0.0000489500000000 ] - [ 0.0005513300000000, -0.0003885500000000, 0.0004567100000000 ] - [ 0.0230033100000000, 0.0000000000000000, -0.0062161600000000 ] - [ 0.0015154000000000, -0.0002098700000000, 0.0000942100000000 ] - [ 0.0015154000000000, 0.0002098700000000, 0.0000942100000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004218700000000, 0.0000000000000000, -0.0027827300000000 ] - [ 0.0000411900000000, -0.0004190600000000, -0.0003165300000000 ] - [ 0.0000411900000000, 0.0004190600000000, -0.0003165300000000 ] - [ 0.0022935100000000, -0.0024037000000000, -0.0012955400000000 ] - [ 0.0002236700000000, 0.0000000000000000, -0.0000730200000000 ] - [ 0.0022935100000000, 0.0024037000000000, -0.0012955400000000 ] - [ -0.0040471100000000, 0.0004646000000000, 0.0014580400000000 ] - [ -0.0006970000000000, 0.0000000000000000, 0.0000883800000000 ] - [ -0.0040471100000000, -0.0004646000000000, 0.0014580400000000 ] - [ -0.0069772300000000, -0.0045368700000000, 0.0015703400000000 ] - [ -0.0004187200000000, 0.0000000000000000, -0.0001697500000000 ] - [ -0.0069772300000000, 0.0045368700000000, 0.0015703400000000 ] - [ 0.0031168200000000, -0.0016364800000000, 0.0011633700000000 ] - [ 0.0004461000000000, 0.0000000000000000, 0.0000653600000000 ] - [ 0.0031168200000000, 0.0016364800000000, 0.0011633700000000 ] - [ -0.0060040300000000, 0.0000000000000000, -0.0026258900000000 ] - [ -0.0006479600000000, -0.0002456600000000, 0.0001004000000000 ] - [ -0.0006479600000000, 0.0002456600000000, 0.0001004000000000 ] - [ 0.0025505300000000, 0.0000000000000000, 0.0021196400000000 ] - [ 0.0006069900000000, 0.0001852300000000, 0.0002576200000000 ] - [ 0.0006069900000000, -0.0001852300000000, 0.0002576200000000 ] - [ 0.0017609000000000, 0.0000000000000000, -0.0021771400000000 ] - [ 0.0004981300000000, 0.0003503200000000, -0.0002744100000000 ] - [ 0.0004981300000000, -0.0003503200000000, -0.0002744100000000 ] - [ -0.2158640000000000, 0.0000000000000000, 0.0994860500000000 ] - [ -0.0026885300000000, -0.0008753200000000, 0.0011782000000000 ] - [ -0.0026885300000000, 0.0008753200000000, 0.0011782000000000 ] - [ 0.0237014700000000, 0.0000000000000000, -0.0056557900000000 ] - [ 0.0019564400000000, 0.0005319600000000, 0.0005745800000000 ] - [ 0.0019564400000000, -0.0005319600000000, 0.0005745800000000 ] - [ 0.0016326600000000, -0.0000145100000000, -0.0005327300000000 ] - [ 0.0004530700000000, 0.0000000000000000, -0.0002646700000000 ] - [ 0.0016326600000000, 0.0000145100000000, -0.0005327300000000 ] - [ -0.0019250700000000, -0.0001766400000000, -0.0019234100000000 ] - [ -0.0004405500000000, 0.0000000000000000, -0.0003423800000000 ] - [ -0.0019250700000000, 0.0001766400000000, -0.0019234100000000 ] - [ 0.0151760400000000, 0.0000000000000000, -0.0173132900000000 ] - [ 0.0011469500000000, -0.0002943600000000, -0.0004600800000000 ] - [ 0.0011469500000000, 0.0002943600000000, -0.0004600800000000 ] - [ 0.0150461200000000, 0.0000000000000000, 0.0266106400000000 ] - [ -0.0008494800000000, 0.0005396300000000, -0.0004772700000000 ] - [ -0.0008494800000000, -0.0005396300000000, -0.0004772700000000 ] - [ 0.0008796300000000, 0.0000375900000000, 0.0005166100000000 ] - [ 0.0001837800000000, 0.0000000000000000, 0.0002331500000000 ] - [ 0.0008796300000000, -0.0000375900000000, 0.0005166100000000 ] - [ -0.0008220000000000, -0.0000769100000000, 0.0001239700000000 ] - [ -0.0002172000000000, 0.0000000000000000, -0.0000888400000000 ] - [ -0.0008220000000000, 0.0000769100000000, 0.0001239700000000 ] - [ 0.0002577300000000, 0.0006218000000000, -0.0009900000000000 ] - [ 0.0004668400000000, 0.0000000000000000, -0.0000862000000000 ] - [ 0.0002577300000000, -0.0006218000000000, -0.0009900000000000 ] - [ -0.0058496200000000, 0.0000000000000000, 0.0380085500000000 ] - [ 0.0007789000000000, 0.0012200800000000, -0.0007538400000000 ] - [ 0.0007789000000000, -0.0012200800000000, -0.0007538400000000 ] - [ -0.0751320000000000, 0.0000000000000000, 0.0132138000000000 ] - [ -0.0002887300000000, 0.0014506000000000, 0.0004287500000000 ] - [ -0.0002887300000000, -0.0014506000000000, 0.0004287500000000 ] - [ -0.0011476700000000, 0.0004055900000000, 0.0008547400000000 ] - [ -0.0002030900000000, 0.0000000000000000, 0.0003131600000000 ] - [ -0.0011476700000000, -0.0004055900000000, 0.0008547400000000 ] - [ 0.3436217700000000, 0.0000000000000000, -0.1263606100000000 ] - [ 0.0022889200000000, -0.0009347700000000, -0.0004535500000000 ] - [ 0.0022889200000000, 0.0009347700000000, -0.0004535500000000 ] - [ -0.0544641600000000, 0.0000000000000000, -0.0409541400000000 ] - [ -0.0006021400000000, -0.0012885400000000, 0.0002763400000000 ] - [ -0.0006021400000000, 0.0012885400000000, 0.0002763400000000 ] - [ -0.0014426800000000, -0.0001404900000000, 0.0002831300000000 ] - [ -0.0001945800000000, 0.0000000000000000, 0.0000329200000000 ] - [ -0.0014426800000000, 0.0001404900000000, 0.0002831300000000 ] - [ -0.0123494700000000, 0.0000000000000000, 0.0027824000000000 ] - [ -0.0011054900000000, -0.0008389500000000, -0.0000514900000000 ] - [ -0.0011054900000000, 0.0008389500000000, -0.0000514900000000 ] - [ 0.0023576500000000, 0.0006057800000000, 0.0015689400000000 ] - [ 0.0006788500000000, 0.0000000000000000, 0.0003724700000000 ] - [ 0.0023576500000000, -0.0006057800000000, 0.0015689400000000 ] - [ 0.0011937700000000, -0.0011302100000000, 0.0027981200000000 ] - [ 0.0002633300000000, 0.0000000000000000, 0.0001248200000000 ] - [ 0.0011937700000000, 0.0011302100000000, 0.0027981200000000 ] - [ 0.0003800300000000, -0.0003901300000000, -0.0005061600000000 ] - [ 0.0004833200000000, 0.0000000000000000, -0.0001158800000000 ] - [ 0.0003800300000000, 0.0003901300000000, -0.0005061600000000 ] - [ -0.0234911000000000, 0.0000000000000000, 0.0060262300000000 ] - [ -0.0019612900000000, 0.0002038500000000, -0.0003517300000000 ] - [ -0.0019612900000000, -0.0002038500000000, -0.0003517300000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001526500000000, 0.0002666000000000, -0.0000341500000000 ] - [ 0.0002864300000000, -0.0001983400000000, -0.0002520200000000 ] - [ 0.0000222800000000, -0.0002253100000000, 0.0001570400000000 ] - [ 0.0001600900000000, 0.0004509000000000, -0.0002630300000000 ] - [ -0.0001506300000000, -0.0008624400000000, 0.0000461500000000 ] - [ -0.0004683700000000, 0.0004397400000000, 0.0003550600000000 ] - [ -0.0004289000000000, -0.0000779800000000, -0.0026519600000000 ] - [ -0.0001213400000000, -0.0010639000000000, -0.0000301300000000 ] - [ 0.0002173300000000, -0.0000986400000000, 0.0025604100000000 ] - [ 0.0040526300000000, 0.0090217000000000, -0.0024140600000000 ] - [ -0.0001569200000000, -0.0016598900000000, -0.0000458300000000 ] - [ -0.0040073700000000, 0.0086672600000000, 0.0021508400000000 ] - [ 0.0002465300000000, 0.0004300300000000, 0.0000270700000000 ] - [ -0.0001156900000000, -0.0008330300000000, 0.0000258300000000 ] - [ -0.0004526200000000, 0.0004159000000000, 0.0000310900000000 ] - [ 0.0001291700000000, 0.0038910300000000, -0.0000048600000000 ] - [ 0.0005661400000000, -0.0013073700000000, 0.0010886800000000 ] - [ -0.0003554800000000, -0.0013077900000000, -0.0011384800000000 ] - [ 0.0001218000000000, 0.0003765100000000, 0.0000377400000000 ] - [ -0.0000136300000000, -0.0002105200000000, -0.0001810400000000 ] - [ 0.0002227200000000, -0.0002216900000000, 0.0002486600000000 ] - [ 0.0001481900000000, 0.0011607600000000, 0.0000477500000000 ] - [ -0.0001751100000000, -0.0005157700000000, 0.0004344800000000 ] - [ 0.0004770800000000, -0.0005377100000000, -0.0003363900000000 ] - [ 0.0007273200000000, 0.0523130300000000, -0.0004297500000000 ] - [ 0.0037681000000000, -0.0013891300000000, -0.0024170900000000 ] - [ -0.0037744200000000, -0.0013748300000000, 0.0025115900000000 ] - [ -0.0000092500000000, -0.0003543800000000, -0.0001176800000000 ] - [ -0.0011140700000000, -0.0001570500000000, -0.0000973100000000 ] - [ 0.0010440300000000, -0.0001619500000000, -0.0000286300000000 ] - [ 0.0004070000000000, 0.0000298400000000, 0.0003580400000000 ] - [ 0.0000278700000000, -0.0000560700000000, -0.0000602900000000 ] - [ -0.0003507600000000, 0.0000302300000000, -0.0004688900000000 ] - [ 0.0003368200000000, 0.0002374200000000, 0.0020620100000000 ] - [ 0.0000268400000000, -0.0001443100000000, 0.0000669600000000 ] - [ -0.0002800000000000, 0.0002382600000000, -0.0019169500000000 ] - [ 0.0000033200000000, -0.0030988000000000, 0.0001782800000000 ] - [ 0.0005609700000000, 0.0000200400000000, -0.0003161400000000 ] - [ -0.0005082500000000, 0.0000160100000000, 0.0006209500000000 ] - [ 0.0001430200000000, 0.0213569700000000, -0.0000959500000000 ] - [ -0.0015567100000000, -0.0007136100000000, -0.0014494400000000 ] - [ 0.0015796300000000, -0.0007078400000000, 0.0011217500000000 ] - [ -0.0003234100000000, 0.0000397900000000, 0.0001083700000000 ] - [ -0.0000226900000000, -0.0000675800000000, 0.0001557700000000 ] - [ 0.0002768300000000, 0.0000398800000000, 0.0002043500000000 ] - [ 0.0001201400000000, 0.0000452600000000, -0.0000526100000000 ] - [ -0.0000215000000000, -0.0000975300000000, -0.0001555000000000 ] - [ -0.0001643000000000, 0.0000450100000000, -0.0002560000000000 ] - [ -0.0000975500000000, -0.0001633300000000, -0.0004302500000000 ] - [ 0.0004794400000000, 0.0003802800000000, 0.0000330600000000 ] - [ 0.0010369700000000, -0.0001513600000000, 0.0004921100000000 ] - [ 0.0000403400000000, -0.0194044300000000, -0.0002759900000000 ] - [ -0.0009148800000000, 0.0004842900000000, 0.0015178000000000 ] - [ 0.0008260100000000, 0.0004864800000000, -0.0018194200000000 ] - [ -0.0003785200000000, -0.0128602800000000, -0.0000559500000000 ] - [ -0.0020325400000000, 0.0004365400000000, 0.0001133400000000 ] - [ 0.0010639200000000, 0.0004340800000000, -0.0001793600000000 ] - [ 0.0000058500000000, -0.0002194700000000, -0.0002564000000000 ] - [ 0.0000340300000000, 0.0003327800000000, 0.0001648800000000 ] - [ 0.0000711000000000, -0.0002036500000000, 0.0005663500000000 ] - [ -0.0015156600000000, -0.0544395900000000, 0.0009627000000000 ] - [ -0.0011401100000000, 0.0057888100000000, 0.0015998900000000 ] - [ 0.0006873900000000, 0.0057365200000000, -0.0013315700000000 ] - [ -0.0006166300000000, -0.0118159000000000, -0.0000470900000000 ] - [ 0.0009315700000000, 0.0007470700000000, 0.0007488800000000 ] - [ -0.0018598800000000, 0.0007421600000000, -0.0006662800000000 ] - [ 0.0003706000000000, -0.0001609800000000, -0.0002123000000000 ] - [ 0.0002274600000000, 0.0003405600000000, -0.0001372300000000 ] - [ 0.0000783700000000, -0.0001718000000000, -0.0000448300000000 ] - [ -0.0000313700000000, -0.0020840300000000, 0.0001906800000000 ] - [ 0.0007458100000000, 0.0008013800000000, 0.0000902500000000 ] - [ -0.0008118000000000, 0.0007979400000000, 0.0002336400000000 ] - [ -0.0003833700000000, -0.0002403800000000, -0.0005766600000000 ] - [ 0.0002248200000000, 0.0004197400000000, 0.0001366600000000 ] - [ 0.0008207800000000, -0.0002467300000000, 0.0008190400000000 ] - [ 0.0005831700000000, 0.0001532200000000, -0.0035501200000000 ] - [ 0.0000360400000000, 0.0009049700000000, -0.0001686400000000 ] - [ -0.0005020600000000, 0.0001608000000000, 0.0032001900000000 ] - [ 0.0011455900000000, -0.0002200300000000, -0.0008192600000000 ] - [ 0.0004839600000000, 0.0002845200000000, -0.0000383900000000 ] - [ -0.0001931900000000, -0.0002072500000000, 0.0007388700000000 ] - [ -0.0002271800000000, 0.0009401000000000, -0.0001381600000000 ] - [ -0.0000179500000000, 0.0000519000000000, 0.0004349200000000 ] - [ -0.0004240500000000, 0.0000763600000000, -0.0006800700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004070500000000, 0.0000000000000000, -0.0040755900000000 ] - [ 0.0000543600000000, -0.0004035600000000, -0.0006777100000000 ] - [ 0.0000543600000000, 0.0004035600000000, -0.0006777100000000 ] - [ 0.0013553400000000, -0.0023846300000000, 0.0004105600000000 ] - [ -0.0000723600000000, 0.0000000000000000, 0.0000560700000000 ] - [ 0.0013553400000000, 0.0023846300000000, 0.0004105600000000 ] - [ -0.0012592900000000, -0.0033255400000000, -0.0017986100000000 ] - [ -0.0002189600000000, 0.0000000000000000, -0.0001163600000000 ] - [ -0.0012592900000000, 0.0033255400000000, -0.0017986100000000 ] - [ -0.0002559300000000, -0.0011155600000000, 0.0035060600000000 ] - [ 0.0000511100000000, 0.0000000000000000, 0.0002597900000000 ] - [ -0.0002559300000000, 0.0011155600000000, 0.0035060600000000 ] - [ -0.0004698100000000, 0.0000329800000000, 0.0005665500000000 ] - [ -0.0001299900000000, 0.0000000000000000, 0.0001934700000000 ] - [ -0.0004698100000000, -0.0000329800000000, 0.0005665500000000 ] - [ 0.0012793600000000, 0.0000000000000000, 0.0069972700000000 ] - [ -0.0004528000000000, 0.0012907000000000, -0.0003826300000000 ] - [ -0.0004528000000000, -0.0012907000000000, -0.0003826300000000 ] - [ -0.0002407400000000, 0.0000000000000000, -0.0021793500000000 ] - [ 0.0002431700000000, -0.0003026900000000, -0.0003231400000000 ] - [ 0.0002431700000000, 0.0003026900000000, -0.0003231400000000 ] - [ 0.0024638100000000, 0.0000000000000000, -0.0012294900000000 ] - [ 0.0007071600000000, 0.0004292400000000, -0.0000532300000000 ] - [ 0.0007071600000000, -0.0004292400000000, -0.0000532300000000 ] - [ -0.1081191700000000, 0.0000000000000000, 0.1275631100000000 ] - [ -0.0013360200000000, -0.0000476400000000, 0.0029811000000000 ] - [ -0.0013360200000000, 0.0000476400000000, 0.0029811000000000 ] - [ -0.0080737200000000, 0.0000000000000000, 0.0155492800000000 ] - [ 0.0001122100000000, -0.0002202000000000, 0.0013787800000000 ] - [ 0.0001122100000000, 0.0002202000000000, 0.0013787800000000 ] - [ -0.0009247400000000, -0.0000239300000000, -0.0027144500000000 ] - [ -0.0000623000000000, 0.0000000000000000, -0.0007506500000000 ] - [ -0.0009247400000000, 0.0000239300000000, -0.0027144500000000 ] - [ -0.0009195800000000, -0.0003397900000000, -0.0058465100000000 ] - [ -0.0000681700000000, 0.0000000000000000, -0.0008991600000000 ] - [ -0.0009195800000000, 0.0003397900000000, -0.0058465100000000 ] - [ -0.0021833200000000, 0.0000000000000000, 0.0049654100000000 ] - [ -0.0003403800000000, -0.0001581500000000, 0.0006337400000000 ] - [ -0.0003403800000000, 0.0001581500000000, 0.0006337400000000 ] - [ -0.0222332800000000, 0.0000000000000000, 0.0110366600000000 ] - [ 0.0008125500000000, -0.0000988000000000, 0.0007841300000000 ] - [ 0.0008125500000000, 0.0000988000000000, 0.0007841300000000 ] - [ 0.0001710800000000, 0.0000157900000000, -0.0001294700000000 ] - [ 0.0000382700000000, 0.0000000000000000, 0.0000893800000000 ] - [ 0.0001710800000000, -0.0000157900000000, -0.0001294700000000 ] - [ 0.0003090100000000, 0.0001442300000000, -0.0011638500000000 ] - [ -0.0000208300000000, 0.0000000000000000, -0.0002962700000000 ] - [ 0.0003090100000000, -0.0001442300000000, -0.0011638500000000 ] - [ 0.0018398000000000, -0.0006218500000000, 0.0019073600000000 ] - [ 0.0007029100000000, 0.0000000000000000, 0.0003274700000000 ] - [ 0.0018398000000000, 0.0006218500000000, 0.0019073600000000 ] - [ -0.0386026600000000, 0.0000000000000000, 0.0426032200000000 ] - [ 0.0002734400000000, 0.0015598800000000, -0.0017119700000000 ] - [ 0.0002734400000000, -0.0015598800000000, -0.0017119700000000 ] - [ 0.0108788300000000, 0.0000000000000000, -0.0175165400000000 ] - [ -0.0000138400000000, -0.0000811800000000, -0.0009276800000000 ] - [ -0.0000138400000000, 0.0000811800000000, -0.0009276800000000 ] - [ -0.0003097600000000, 0.0009132100000000, 0.0029052800000000 ] - [ 0.0000128500000000, 0.0000000000000000, 0.0007315100000000 ] - [ -0.0003097600000000, -0.0009132100000000, 0.0029052800000000 ] - [ 0.1233717800000000, 0.0000000000000000, -0.2017142400000000 ] - [ 0.0003465500000000, -0.0014687900000000, -0.0020296200000000 ] - [ 0.0003465500000000, 0.0014687900000000, -0.0020296200000000 ] - [ 0.0414779600000000, 0.0000000000000000, 0.0140473500000000 ] - [ -0.0006982300000000, 0.0006907100000000, -0.0008552200000000 ] - [ -0.0006982300000000, -0.0006907100000000, -0.0008552200000000 ] - [ -0.0001866800000000, -0.0000855800000000, 0.0008124500000000 ] - [ 0.0000604200000000, 0.0000000000000000, 0.0000953700000000 ] - [ -0.0001866800000000, 0.0000855800000000, 0.0008124500000000 ] - [ -0.0034699700000000, 0.0000000000000000, -0.0073399300000000 ] - [ -0.0005241900000000, -0.0003436400000000, -0.0009173100000000 ] - [ -0.0005241900000000, 0.0003436400000000, -0.0009173100000000 ] - [ 0.0016601500000000, 0.0006960700000000, 0.0035451400000000 ] - [ 0.0004631700000000, 0.0000000000000000, 0.0006590700000000 ] - [ 0.0016601500000000, -0.0006960700000000, 0.0035451400000000 ] - [ -0.0011372000000000, -0.0029468600000000, 0.0064388100000000 ] - [ 0.0000039500000000, 0.0000000000000000, 0.0003625200000000 ] - [ -0.0011372000000000, 0.0029468600000000, 0.0064388100000000 ] - [ -0.0005737200000000, 0.0004931100000000, 0.0025349600000000 ] - [ 0.0003004000000000, 0.0000000000000000, 0.0003485000000000 ] - [ -0.0005737200000000, -0.0004931100000000, 0.0025349600000000 ] - [ 0.0059155900000000, 0.0000000000000000, -0.0057562100000000 ] - [ -0.0004486400000000, 0.0005587100000000, -0.0008793800000000 ] - [ -0.0004486400000000, -0.0005587100000000, -0.0008793800000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001043000000000, 0.0000000000000000, 0.0039846400000000 ] - [ 0.0002505900000000, 0.0004198600000000, 0.0005870800000000 ] - [ 0.0002505900000000, -0.0004198600000000, 0.0005870800000000 ] - [ -0.0016603800000000, 0.0023680500000000, -0.0003008800000000 ] - [ -0.0002312400000000, 0.0000000000000000, 0.0000423500000000 ] - [ -0.0016603800000000, -0.0023680500000000, -0.0003008800000000 ] - [ 0.0010420000000000, 0.0033273000000000, 0.0017504000000000 ] - [ -0.0000211000000000, 0.0000000000000000, 0.0000676000000000 ] - [ 0.0010420000000000, -0.0033273000000000, 0.0017504000000000 ] - [ -0.0000055300000000, 0.0011469700000000, -0.0036142100000000 ] - [ -0.0003525000000000, 0.0000000000000000, -0.0003619300000000 ] - [ -0.0000055300000000, -0.0011469700000000, -0.0036142100000000 ] - [ 0.0002551600000000, -0.0000270300000000, -0.0005149200000000 ] - [ -0.0001079700000000, 0.0000000000000000, -0.0001468600000000 ] - [ 0.0002551600000000, 0.0000270300000000, -0.0005149200000000 ] - [ -0.0013424700000000, 0.0000000000000000, -0.0077628000000000 ] - [ 0.0006648900000000, -0.0012959500000000, 0.0003105700000000 ] - [ 0.0006648900000000, 0.0012959500000000, 0.0003105700000000 ] - [ 0.0004870600000000, 0.0000000000000000, 0.0022433700000000 ] - [ -0.0000311100000000, 0.0003066900000000, 0.0003961000000000 ] - [ -0.0000311100000000, -0.0003066900000000, 0.0003961000000000 ] - [ -0.0021814000000000, 0.0000000000000000, 0.0013331700000000 ] - [ -0.0004043800000000, -0.0004136300000000, 0.0001427900000000 ] - [ -0.0004043800000000, 0.0004136300000000, 0.0001427900000000 ] - [ 0.1034800000000000, 0.0000000000000000, -0.1261646200000000 ] - [ 0.0012750900000000, 0.0000538900000000, -0.0028503600000000 ] - [ 0.0012750900000000, -0.0000538900000000, -0.0028503600000000 ] - [ 0.0080489000000000, 0.0000000000000000, -0.0156962300000000 ] - [ -0.0001626600000000, 0.0002221600000000, -0.0015106200000000 ] - [ -0.0001626600000000, -0.0002221600000000, -0.0015106200000000 ] - [ 0.0009869100000000, 0.0000242700000000, 0.0025923800000000 ] - [ 0.0001172500000000, 0.0000000000000000, 0.0006278000000000 ] - [ 0.0009869100000000, -0.0000242700000000, 0.0025923800000000 ] - [ 0.0009707900000000, 0.0003409500000000, 0.0059985500000000 ] - [ 0.0001224400000000, 0.0000000000000000, 0.0010261900000000 ] - [ 0.0009707900000000, -0.0003409500000000, 0.0059985500000000 ] - [ 0.0021703100000000, 0.0000000000000000, -0.0045452800000000 ] - [ 0.0003832100000000, 0.0001603100000000, -0.0003207000000000 ] - [ 0.0003832100000000, -0.0001603100000000, -0.0003207000000000 ] - [ 0.0227033500000000, 0.0000000000000000, -0.0105332300000000 ] - [ -0.0007645900000000, 0.0001023500000000, -0.0010945100000000 ] - [ -0.0007645900000000, -0.0001023500000000, -0.0010945100000000 ] - [ -0.0002182300000000, -0.0000166500000000, 0.0004400400000000 ] - [ -0.0000827300000000, 0.0000000000000000, 0.0002205900000000 ] - [ -0.0002182300000000, 0.0000166500000000, 0.0004400400000000 ] - [ -0.0003511100000000, -0.0001476400000000, 0.0008543400000000 ] - [ -0.0000227300000000, 0.0000000000000000, -0.0000154800000000 ] - [ -0.0003511100000000, 0.0001476400000000, 0.0008543400000000 ] - [ -0.0009055500000000, 0.0006197700000000, -0.0018497900000000 ] - [ 0.0002575100000000, 0.0000000000000000, -0.0002664000000000 ] - [ -0.0009055500000000, -0.0006197700000000, -0.0018497900000000 ] - [ 0.0377404000000000, 0.0000000000000000, -0.0421927600000000 ] - [ -0.0003459400000000, -0.0015562800000000, 0.0013739200000000 ] - [ -0.0003459400000000, 0.0015562800000000, 0.0013739200000000 ] - [ -0.0114329200000000, 0.0000000000000000, 0.0173761700000000 ] - [ -0.0009319800000000, 0.0000842100000000, 0.0008643900000000 ] - [ -0.0009319800000000, -0.0000842100000000, 0.0008643900000000 ] - [ 0.0003794600000000, -0.0009149500000000, -0.0025805600000000 ] - [ 0.0000563700000000, 0.0000000000000000, -0.0004006300000000 ] - [ 0.0003794600000000, 0.0009149500000000, -0.0025805600000000 ] - [ -0.1195465400000000, 0.0000000000000000, 0.1999105600000000 ] - [ -0.0007938400000000, 0.0014420800000000, 0.0022905000000000 ] - [ -0.0007938400000000, -0.0014420800000000, 0.0022905000000000 ] - [ -0.0420196200000000, 0.0000000000000000, -0.0139617000000000 ] - [ -0.0002534400000000, -0.0006882000000000, 0.0009189500000000 ] - [ -0.0002534400000000, 0.0006882000000000, 0.0009189500000000 ] - [ 0.0006352900000000, 0.0000999200000000, -0.0010656300000000 ] - [ 0.0003977700000000, 0.0000000000000000, -0.0003710100000000 ] - [ 0.0006352900000000, -0.0000999200000000, -0.0010656300000000 ] - [ 0.0034462900000000, 0.0000000000000000, 0.0077039700000000 ] - [ 0.0004501100000000, 0.0003493300000000, 0.0012522400000000 ] - [ 0.0004501100000000, -0.0003493300000000, 0.0012522400000000 ] - [ -0.0012160200000000, -0.0006797100000000, -0.0033004400000000 ] - [ -0.0000091000000000, 0.0000000000000000, -0.0003854500000000 ] - [ -0.0012160200000000, 0.0006797100000000, -0.0033004400000000 ] - [ 0.0012284400000000, 0.0029726000000000, -0.0068050300000000 ] - [ 0.0000660900000000, 0.0000000000000000, -0.0006941200000000 ] - [ 0.0012284400000000, -0.0029726000000000, -0.0068050300000000 ] - [ 0.0015310600000000, -0.0005031400000000, -0.0026145600000000 ] - [ 0.0006647300000000, 0.0000000000000000, -0.0004184200000000 ] - [ 0.0015310600000000, 0.0005031400000000, -0.0026145600000000 ] - [ -0.0063221800000000, 0.0000000000000000, 0.0054402400000000 ] - [ 0.0000009200000000, -0.0005747800000000, 0.0006201100000000 ] - [ 0.0000009200000000, 0.0005747800000000, 0.0006201100000000 ]